NPASS Natural Product

Natural Product: NPC96308

Natural Product ID:	NPC96308
Common Name:	n.a.
IUPAC Name:
Synonyms:	Rel-Trigoheterin A
Molecular Formula:	C44H50O16
Standard InCHIKey:	PIAAJFVSOYDPBR-VAVGOPECSA-N
Standard InCHI:	InChI=1S/C44H50O16/c1-22(2)43(59-28(8)49)33(56-36(50)29-17-13-11-14-18-29)23(3)42(52)31-21-40(9,58-27(7)48)38(57-37(51)30-19-15-12-16-20-30)44(31)39(55-26(6)47)41(10,60-44)34(53-24(4)45)32(42)35(43)54-25(5)46/h11-20,23,31-35,38-39,52H,1,21H2,2-10H3/t23-,31+,32+,33+,34+,35-,38+,39-,40-,41-,42+,43+,44-/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)C)[C@@]3(C)O[C@@]4([C@H]([C@@]2(O)[C@@H]([C@@H]([C@@]1(OC(=O)C)C(=C)C)OC(=O)c1ccccc1)C)C[C@@]([C@@H]4OC(=O)c1ccccc1)(C)OC(=O)C)[C@@H]3OC(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO6609	Trigonostemon heterophyllus	Species	Euphorbiaceae	Eukaryota				PMID[22122667]
NPO6609	Trigonostemon heterophyllus	Species	Euphorbiaceae	Eukaryota	Twigs			PMID[22122667]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	22122667
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	22122667

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC96308 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	927
0.2-0.3	1788
0.3-0.4	3343
0.4-0.5	6586
0.5-0.6	8308
0.6-0.7	8702
0.7-0.8	694
0.8-0.85	163
0.85-0.9	128
0.9-0.95	8
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9858	High Similarity	NPC76103
0.951	High Similarity	NPC327031
0.9172	High Similarity	NPC312393
0.9172	High Similarity	NPC48599
0.9172	High Similarity	NPC209592
0.911	High Similarity	NPC473760
0.9067	High Similarity	NPC323001
0.9067	High Similarity	NPC326235
0.9007	High Similarity	NPC322048
0.9007	High Similarity	NPC318447
0.8986	High Similarity	NPC31829
0.8933	High Similarity	NPC471135
0.8889	High Similarity	NPC309991
0.8889	High Similarity	NPC323356
0.8889	High Similarity	NPC326328
0.8889	High Similarity	NPC471138
0.8859	High Similarity	NPC476173
0.8844	High Similarity	NPC125882
0.8828	High Similarity	NPC16912
0.8828	High Similarity	NPC266374
0.8824	High Similarity	NPC319404
0.8816	High Similarity	NPC475638
0.8816	High Similarity	NPC475548
0.8816	High Similarity	NPC290683
0.8784	High Similarity	NPC473602
0.8784	High Similarity	NPC478263
0.8784	High Similarity	NPC20255
0.8776	High Similarity	NPC57628
0.8776	High Similarity	NPC11685
0.8776	High Similarity	NPC70716
0.8776	High Similarity	NPC125106
0.8776	High Similarity	NPC95265
0.8776	High Similarity	NPC95810
0.8776	High Similarity	NPC472573
0.8776	High Similarity	NPC188865
0.8776	High Similarity	NPC476974
0.8776	High Similarity	NPC472570
0.8776	High Similarity	NPC472569
0.8776	High Similarity	NPC25768
0.8776	High Similarity	NPC163719
0.8759	High Similarity	NPC90614
0.8759	High Similarity	NPC171207
0.8759	High Similarity	NPC97667
0.8718	High Similarity	NPC478125
0.8716	High Similarity	NPC473088
0.8716	High Similarity	NPC472575
0.8716	High Similarity	NPC478264
0.8716	High Similarity	NPC469349
0.8716	High Similarity	NPC471104
0.8716	High Similarity	NPC158663
0.8716	High Similarity	NPC171525
0.8716	High Similarity	NPC470159
0.8716	High Similarity	NPC29704
0.8716	High Similarity	NPC311825
0.8716	High Similarity	NPC174982
0.8716	High Similarity	NPC472572
0.8716	High Similarity	NPC472571
0.8716	High Similarity	NPC177940
0.8716	High Similarity	NPC70403
0.8716	High Similarity	NPC200471
0.8716	High Similarity	NPC476973
0.8716	High Similarity	NPC96903
0.8716	High Similarity	NPC92867
0.8716	High Similarity	NPC472568
0.8716	High Similarity	NPC184817
0.8716	High Similarity	NPC470157
0.8707	High Similarity	NPC163087
0.8699	High Similarity	NPC97947
0.8699	High Similarity	NPC87448
0.8699	High Similarity	NPC118080
0.8699	High Similarity	NPC41481
0.8699	High Similarity	NPC291599
0.8699	High Similarity	NPC27377
0.8699	High Similarity	NPC472576
0.8658	High Similarity	NPC474935
0.8654	High Similarity	NPC478124
0.8649	High Similarity	NPC241951
0.8649	High Similarity	NPC475122
0.8649	High Similarity	NPC475759
0.8649	High Similarity	NPC470152
0.8649	High Similarity	NPC34943
0.863	High Similarity	NPC211137
0.863	High Similarity	NPC473060
0.863	High Similarity	NPC43241
0.863	High Similarity	NPC473081
0.863	High Similarity	NPC48017
0.863	High Similarity	NPC4341
0.863	High Similarity	NPC473109
0.863	High Similarity	NPC200592
0.863	High Similarity	NPC473758
0.863	High Similarity	NPC473085
0.863	High Similarity	NPC147880
0.863	High Similarity	NPC473613
0.863	High Similarity	NPC473112
0.863	High Similarity	NPC275592
0.863	High Similarity	NPC476094
0.863	High Similarity	NPC184747
0.863	High Similarity	NPC100913
0.8627	High Similarity	NPC473611
0.8611	High Similarity	NPC17877
0.8611	High Similarity	NPC291638
0.8611	High Similarity	NPC472577
0.8611	High Similarity	NPC195647
0.8611	High Similarity	NPC66761
0.8608	High Similarity	NPC473557
0.8608	High Similarity	NPC475567
0.8608	High Similarity	NPC473468
0.86	High Similarity	NPC281717
0.8591	High Similarity	NPC472556
0.8581	High Similarity	NPC131966
0.8581	High Similarity	NPC191387
0.8571	High Similarity	NPC70344
0.8571	High Similarity	NPC224491
0.8562	High Similarity	NPC210591
0.8562	High Similarity	NPC475652
0.8562	High Similarity	NPC473301
0.8562	High Similarity	NPC214550
0.8553	High Similarity	NPC475531
0.8553	High Similarity	NPC475175
0.8553	High Similarity	NPC475198
0.8543	High Similarity	NPC270590
0.8543	High Similarity	NPC301556
0.8543	High Similarity	NPC92293
0.8543	High Similarity	NPC471101
0.8543	High Similarity	NPC476975
0.8543	High Similarity	NPC266265
0.8542	High Similarity	NPC474608
0.8535	High Similarity	NPC55744
0.8533	High Similarity	NPC240115
0.8523	High Similarity	NPC38696
0.8514	High Similarity	NPC34012
0.8514	High Similarity	NPC192658
0.8506	High Similarity	NPC473632
0.8506	High Similarity	NPC469730
0.8506	High Similarity	NPC132599
0.8503	High Similarity	NPC162613
0.8503	High Similarity	NPC472547
0.8503	High Similarity	NPC87934
0.8493	Intermediate Similarity	NPC183122
0.8493	Intermediate Similarity	NPC283375
0.8487	Intermediate Similarity	NPC470245
0.8487	Intermediate Similarity	NPC473214
0.8471	Intermediate Similarity	NPC476077
0.8462	Intermediate Similarity	NPC476784
0.8456	Intermediate Similarity	NPC270498
0.8456	Intermediate Similarity	NPC473673
0.8456	Intermediate Similarity	NPC191082
0.8456	Intermediate Similarity	NPC147217
0.8456	Intermediate Similarity	NPC475429
0.8456	Intermediate Similarity	NPC139067
0.8456	Intermediate Similarity	NPC177340
0.8456	Intermediate Similarity	NPC246480
0.8435	Intermediate Similarity	NPC121268
0.8435	Intermediate Similarity	NPC53361
0.8435	Intermediate Similarity	NPC9905
0.8431	Intermediate Similarity	NPC478123
0.8431	Intermediate Similarity	NPC470153
0.8425	Intermediate Similarity	NPC472551
0.8425	Intermediate Similarity	NPC472545
0.8421	Intermediate Similarity	NPC473215
0.8403	Intermediate Similarity	NPC233860
0.84	Intermediate Similarity	NPC471139
0.84	Intermediate Similarity	NPC67777
0.84	Intermediate Similarity	NPC470231
0.84	Intermediate Similarity	NPC51314
0.8389	Intermediate Similarity	NPC472546
0.8389	Intermediate Similarity	NPC475135
0.8385	Intermediate Similarity	NPC40138
0.8377	Intermediate Similarity	NPC145649
0.8377	Intermediate Similarity	NPC469648
0.8377	Intermediate Similarity	NPC22571
0.8377	Intermediate Similarity	NPC283875
0.8377	Intermediate Similarity	NPC469647
0.8377	Intermediate Similarity	NPC233581
0.8377	Intermediate Similarity	NPC138641
0.8367	Intermediate Similarity	NPC205305
0.8367	Intermediate Similarity	NPC39549
0.8367	Intermediate Similarity	NPC327511
0.8366	Intermediate Similarity	NPC125033
0.8355	Intermediate Similarity	NPC217918
0.8345	Intermediate Similarity	NPC472248
0.8333	Intermediate Similarity	NPC72915
0.8333	Intermediate Similarity	NPC477894
0.8322	Intermediate Similarity	NPC242355
0.8312	Intermediate Similarity	NPC51602
0.8312	Intermediate Similarity	NPC62792
0.8299	Intermediate Similarity	NPC202729
0.8288	Intermediate Similarity	NPC311492
0.8288	Intermediate Similarity	NPC48929
0.8288	Intermediate Similarity	NPC28836
0.8288	Intermediate Similarity	NPC153617
0.8276	Intermediate Similarity	NPC239358
0.8269	Intermediate Similarity	NPC469456
0.8269	Intermediate Similarity	NPC251139
0.8269	Intermediate Similarity	NPC34066
0.8269	Intermediate Similarity	NPC282239
0.8264	Intermediate Similarity	NPC147561
0.8261	Intermediate Similarity	NPC477491
0.8258	Intermediate Similarity	NPC477905
0.8258	Intermediate Similarity	NPC472548

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC96308 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	760
0.2-0.3	1449
0.3-0.4	2634
0.4-0.5	2409
0.5-0.6	1268
0.6-0.7	364
0.7-0.8	23
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7987	Intermediate Similarity	NPD7236	Approved
0.7848	Intermediate Similarity	NPD7239	Suspended
0.7844	Intermediate Similarity	NPD7799	Discontinued
0.7568	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD8368	Discontinued
0.7443	Intermediate Similarity	NPD8434	Phase 2
0.7429	Intermediate Similarity	NPD8407	Phase 2
0.7417	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD7058	Phase 2
0.741	Intermediate Similarity	NPD7057	Phase 3
0.7386	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD8435	Approved
0.7263	Intermediate Similarity	NPD8361	Approved
0.7263	Intermediate Similarity	NPD8360	Approved
0.7257	Intermediate Similarity	NPD7685	Pre-registration
0.7235	Intermediate Similarity	NPD8127	Discontinued
0.7192	Intermediate Similarity	NPD7741	Discontinued
0.7178	Intermediate Similarity	NPD6273	Approved
0.7151	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7961	Discontinued
0.7032	Intermediate Similarity	NPD3764	Approved
0.7027	Intermediate Similarity	NPD8485	Approved
0.6989	Remote Similarity	NPD5844	Phase 1
0.6984	Remote Similarity	NPD7497	Discontinued
0.6982	Remote Similarity	NPD5761	Phase 2
0.6982	Remote Similarity	NPD7819	Suspended
0.6982	Remote Similarity	NPD5760	Phase 2
0.6968	Remote Similarity	NPD7008	Discontinued
0.6961	Remote Similarity	NPD8150	Discontinued
0.6933	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6190	Approved
0.6923	Remote Similarity	NPD37	Approved
0.6915	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD4965	Approved
0.6901	Remote Similarity	NPD4967	Phase 2
0.6901	Remote Similarity	NPD4966	Approved
0.6879	Remote Similarity	NPD6663	Approved
0.6875	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7473	Discontinued
0.6871	Remote Similarity	NPD4628	Phase 3
0.6839	Remote Similarity	NPD5736	Approved
0.6835	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6685	Approved
0.6821	Remote Similarity	NPD6234	Discontinued
0.6811	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD5951	Approved
0.6802	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6232	Discontinued
0.6796	Remote Similarity	NPD8313	Approved
0.6796	Remote Similarity	NPD8312	Approved
0.679	Remote Similarity	NPD6002	Phase 3
0.679	Remote Similarity	NPD6005	Phase 3
0.679	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.679	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.679	Remote Similarity	NPD5763	Approved
0.679	Remote Similarity	NPD5762	Approved
0.679	Remote Similarity	NPD6004	Phase 3
0.6784	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD7094	Approved
0.6781	Remote Similarity	NPD6858	Approved
0.6778	Remote Similarity	NPD6765	Approved
0.6778	Remote Similarity	NPD6764	Approved
0.6768	Remote Similarity	NPD8166	Discontinued
0.6763	Remote Similarity	NPD7075	Discontinued
0.6757	Remote Similarity	NPD4198	Discontinued
0.6755	Remote Similarity	NPD5126	Approved
0.6755	Remote Similarity	NPD5125	Phase 3
0.6743	Remote Similarity	NPD7199	Phase 2
0.6736	Remote Similarity	NPD2182	Approved
0.6707	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7768	Phase 2
0.6703	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD2629	Approved
0.6687	Remote Similarity	NPD6355	Discontinued
0.6687	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD8455	Phase 2
0.6667	Remote Similarity	NPD7610	Discontinued
0.6667	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2799	Discontinued
0.6648	Remote Similarity	NPD7228	Approved
0.6647	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD3226	Approved
0.6647	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7458	Discontinued
0.663	Remote Similarity	NPD6784	Approved
0.663	Remote Similarity	NPD6785	Approved
0.663	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD2935	Discontinued
0.662	Remote Similarity	NPD5765	Approved
0.6616	Remote Similarity	NPD8462	Phase 1
0.6608	Remote Similarity	NPD4380	Phase 2
0.6607	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD6912	Phase 3
0.6593	Remote Similarity	NPD7240	Approved
0.6591	Remote Similarity	NPD5494	Approved
0.6585	Remote Similarity	NPD2346	Discontinued
0.657	Remote Similarity	NPD7411	Suspended
0.6566	Remote Similarity	NPD3750	Approved
0.6566	Remote Similarity	NPD7003	Approved
0.6566	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD6085	Phase 2
0.6552	Remote Similarity	NPD3817	Phase 2
0.6552	Remote Similarity	NPD5402	Approved
0.6548	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD6653	Approved
0.6536	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6536	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6536	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD6801	Discontinued
0.6525	Remote Similarity	NPD1238	Approved
0.6524	Remote Similarity	NPD2438	Suspended
0.6524	Remote Similarity	NPD5406	Approved
0.6524	Remote Similarity	NPD5408	Approved
0.6524	Remote Similarity	NPD5404	Approved
0.6524	Remote Similarity	NPD5405	Approved
0.6522	Remote Similarity	NPD4140	Approved
0.6512	Remote Similarity	NPD6599	Discontinued
0.6512	Remote Similarity	NPD7028	Phase 2
0.6509	Remote Similarity	NPD2533	Approved
0.6509	Remote Similarity	NPD2532	Approved
0.6509	Remote Similarity	NPD2534	Approved
0.6507	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD1929	Approved
0.6503	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD1930	Approved
0.6503	Remote Similarity	NPD6559	Discontinued
0.6503	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD3094	Phase 2
0.6494	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD7266	Discontinued
0.6485	Remote Similarity	NPD8404	Phase 2
0.6481	Remote Similarity	NPD230	Phase 1
0.6471	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD3748	Approved
0.646	Remote Similarity	NPD6233	Phase 2
0.646	Remote Similarity	NPD8032	Phase 2
0.6458	Remote Similarity	NPD7699	Phase 2
0.6458	Remote Similarity	NPD7700	Phase 2
0.6458	Remote Similarity	NPD164	Approved
0.6452	Remote Similarity	NPD6287	Discontinued
0.645	Remote Similarity	NPD6799	Approved
0.6444	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD1934	Approved
0.6433	Remote Similarity	NPD5403	Approved
0.6433	Remote Similarity	NPD1876	Approved
0.6429	Remote Similarity	NPD8319	Approved
0.6429	Remote Similarity	NPD8320	Phase 1
0.6424	Remote Similarity	NPD7137	Phase 2
0.6419	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD5401	Approved
0.6412	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD7798	Approved
0.6405	Remote Similarity	NPD7009	Phase 2
0.6405	Remote Similarity	NPD9545	Approved
0.6402	Remote Similarity	NPD7097	Phase 1
0.6398	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD2313	Discontinued
0.6398	Remote Similarity	NPD6798	Discontinued
0.6387	Remote Similarity	NPD6535	Approved
0.6387	Remote Similarity	NPD6534	Approved
0.6384	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.638	Remote Similarity	NPD5735	Approved
0.6378	Remote Similarity	NPD7435	Discontinued
0.6375	Remote Similarity	NPD6832	Phase 2
0.6374	Remote Similarity	NPD3818	Discontinued
0.6369	Remote Similarity	NPD4110	Phase 3
0.6369	Remote Similarity	NPD6959	Discontinued
0.6369	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4308	Phase 3
0.6364	Remote Similarity	NPD7033	Discontinued
0.6354	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD6166	Phase 2
0.6354	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD2067	Discontinued
0.6348	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD5909	Discontinued
0.6339	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD7229	Phase 3
0.6329	Remote Similarity	NPD1283	Approved
0.6325	Remote Similarity	NPD2796	Approved
0.6325	Remote Similarity	NPD1551	Phase 2
0.6319	Remote Similarity	NPD2979	Phase 3
0.6316	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD2801	Approved
0.6307	Remote Similarity	NPD1465	Phase 2
0.6306	Remote Similarity	NPD1608	Approved
0.6304	Remote Similarity	NPD7472	Approved
0.6304	Remote Similarity	NPD7074	Phase 3
0.6294	Remote Similarity	NPD7696	Phase 3
0.6294	Remote Similarity	NPD2066	Phase 3

Structure

CID96308 OpenBabel06191715432D 60 65 0 0 1 0 0 0 0 0999 V2000 -2.7130 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 3.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -1.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 7.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 6.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 7.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 5.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 6.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 1.9153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4206 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 1.3680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4007 0.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6940 2.0620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4007 0.4007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9480 1.1140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5107 4.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 1.2246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9673 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3836 1.7842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0947 1.6613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9673 0.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6532 -1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 1.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 4.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 3.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 4.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 2.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 2.7186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 1.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 29 2 0 0 0 0 18 29 1 0 0 0 0 19 30 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 40 1 0 0 0 0 23 33 1 0 0 0 0 23 42 1 1 0 0 0 24 45 2 0 0 0 0 24 53 1 0 0 0 0 25 46 2 0 0 0 0 25 54 1 0 0 0 0 26 47 2 0 0 0 0 26 55 1 0 0 0 0 27 48 2 0 0 0 0 27 58 1 0 0 0 0 28 49 2 0 0 0 0 28 59 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 42 1 6 0 0 0 31 44 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 42 1 1 0 0 0 33 43 1 1 0 0 0 33 56 1 0 0 0 0 34 41 1 1 0 0 0 34 53 1 0 0 0 0 35 43 1 1 0 0 0 35 54 1 0 0 0 0 36 50 2 0 0 0 0 36 56 1 0 0 0 0 37 51 2 0 0 0 0 37 57 1 0 0 0 0 38 40 1 6 0 0 0 38 44 1 0 0 0 0 38 57 1 0 0 0 0 39 41 1 6 0 0 0 39 44 1 0 0 0 0 39 55 1 0 0 0 0 40 9 1 6 0 0 0 40 58 1 0 0 0 0 41 10 1 6 0 0 0 41 60 1 0 0 0 0 42 52 1 1 0 0 0 43 22 1 6 0 0 0 43 59 1 0 0 0 0 44 60 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	56926936
ChEMBL	CHEMBL1926828
ZINC

Physicochemical Properties

Molecular Weight:	834.31
ALogP:	-1.2626
MLogP:	4.54
XLogP:	7.068
# Rotatable Bonds:	27
Polar Surface Area:	213.56
# H-Bond Aceptor:	16
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	60

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs