NPASS Natural Product

Natural Product: NPC473022

Natural Product ID:	NPC473022
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H30O5
Standard InCHIKey:	KSQRSKKEHRYRCT-IZCXAEKASA-N
Standard InCHI:	InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1
Canonical SMILES:	C[C@H]1OC(=O)c2c(C1)c1C[C@@H]3[C@](Oc1cc2O)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)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
NPO33271	penicillium verruculosum	Species	Aspergillaceae	Eukaryota		Indonesia		PMID[26115570]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	8400	nM	19581457

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 NPC473022 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	297
0.1-0.2	1202
0.2-0.3	2111
0.3-0.4	4397
0.4-0.5	7112
0.5-0.6	4531
0.6-0.7	3777
0.7-0.8	4884
0.8-0.85	1987
0.85-0.9	566
0.9-0.95	22
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9684	High Similarity	NPC472619
0.9613	High Similarity	NPC472618
0.9563	High Similarity	NPC472620
0.9444	High Similarity	NPC294149
0.9375	High Similarity	NPC472622
0.9313	High Similarity	NPC472621
0.9299	High Similarity	NPC472617
0.9193	High Similarity	NPC125465
0.9172	High Similarity	NPC4547
0.9167	High Similarity	NPC472799
0.9114	High Similarity	NPC272196
0.9097	High Similarity	NPC150928
0.9085	High Similarity	NPC473132
0.9085	High Similarity	NPC470676
0.9085	High Similarity	NPC473135
0.9057	High Similarity	NPC474373
0.9038	High Similarity	NPC209142
0.9038	High Similarity	NPC312549
0.9038	High Similarity	NPC305965
0.9038	High Similarity	NPC473131
0.9038	High Similarity	NPC470675
0.9032	High Similarity	NPC473016
0.902	High Similarity	NPC117716
0.902	High Similarity	NPC470673
0.902	High Similarity	NPC470674
0.8994	High Similarity	NPC158542
0.8981	High Similarity	NPC87708
0.8974	High Similarity	NPC158866
0.8944	High Similarity	NPC18380
0.8944	High Similarity	NPC137232
0.8938	High Similarity	NPC195167
0.8938	High Similarity	NPC4950
0.8938	High Similarity	NPC239118
0.8917	High Similarity	NPC78835
0.8917	High Similarity	NPC232645
0.8917	High Similarity	NPC72958
0.8917	High Similarity	NPC317715
0.8917	High Similarity	NPC316960
0.8917	High Similarity	NPC204561
0.8917	High Similarity	NPC148945
0.8917	High Similarity	NPC309512
0.891	High Similarity	NPC104236
0.891	High Similarity	NPC164205
0.8903	High Similarity	NPC300988
0.8903	High Similarity	NPC10990
0.8889	High Similarity	NPC15374
0.8889	High Similarity	NPC475106
0.8882	High Similarity	NPC184326
0.8882	High Similarity	NPC292863
0.8861	High Similarity	NPC217447
0.8854	High Similarity	NPC472633
0.8848	High Similarity	NPC297195
0.8848	High Similarity	NPC291795
0.8848	High Similarity	NPC207574
0.8848	High Similarity	NPC470206
0.8848	High Similarity	NPC470207
0.8846	High Similarity	NPC37139
0.8839	High Similarity	NPC477955
0.8834	High Similarity	NPC469395
0.8827	High Similarity	NPC175513
0.882	High Similarity	NPC186113
0.882	High Similarity	NPC105584
0.8812	High Similarity	NPC472050
0.881	High Similarity	NPC324220
0.881	High Similarity	NPC312630
0.881	High Similarity	NPC472661
0.8805	High Similarity	NPC329844
0.8805	High Similarity	NPC169990
0.8805	High Similarity	NPC210942
0.8797	High Similarity	NPC474417
0.8797	High Similarity	NPC149526
0.8797	High Similarity	NPC478148
0.8795	High Similarity	NPC251144
0.8795	High Similarity	NPC193698
0.8795	High Similarity	NPC241387
0.879	High Similarity	NPC10027
0.879	High Similarity	NPC471114
0.879	High Similarity	NPC19238
0.879	High Similarity	NPC291049
0.879	High Similarity	NPC233267
0.879	High Similarity	NPC65775
0.8788	High Similarity	NPC225419
0.8782	High Similarity	NPC296998
0.8782	High Similarity	NPC177995
0.8782	High Similarity	NPC473077
0.8782	High Similarity	NPC110303
0.8782	High Similarity	NPC23728
0.8782	High Similarity	NPC474108
0.878	High Similarity	NPC316262
0.878	High Similarity	NPC314653
0.8774	High Similarity	NPC131568
0.8774	High Similarity	NPC206212
0.8774	High Similarity	NPC473015
0.8774	High Similarity	NPC271288
0.8774	High Similarity	NPC209040
0.8774	High Similarity	NPC473013
0.8774	High Similarity	NPC71184
0.8774	High Similarity	NPC473692
0.8774	High Similarity	NPC131579
0.8773	High Similarity	NPC473961
0.8765	High Similarity	NPC195136
0.8758	High Similarity	NPC196448
0.8758	High Similarity	NPC472603
0.8758	High Similarity	NPC469818
0.875	High Similarity	NPC166054
0.875	High Similarity	NPC55662
0.8743	High Similarity	NPC91650
0.8742	High Similarity	NPC273483
0.8742	High Similarity	NPC154683
0.8742	High Similarity	NPC470340
0.8742	High Similarity	NPC40356
0.8734	High Similarity	NPC188403
0.8734	High Similarity	NPC180351
0.8734	High Similarity	NPC29777
0.8734	High Similarity	NPC470107
0.8734	High Similarity	NPC471115
0.8727	High Similarity	NPC272502
0.8727	High Similarity	NPC178173
0.8727	High Similarity	NPC477835
0.8727	High Similarity	NPC251336
0.8726	High Similarity	NPC132592
0.8726	High Similarity	NPC39195
0.8726	High Similarity	NPC161191
0.8726	High Similarity	NPC160821
0.8726	High Similarity	NPC106328
0.8726	High Similarity	NPC35150
0.8726	High Similarity	NPC105415
0.872	High Similarity	NPC100849
0.872	High Similarity	NPC290160
0.872	High Similarity	NPC12461
0.8718	High Similarity	NPC214774
0.8718	High Similarity	NPC88964
0.8718	High Similarity	NPC111786
0.8718	High Similarity	NPC312973
0.8718	High Similarity	NPC225173
0.8718	High Similarity	NPC267375
0.8718	High Similarity	NPC20488
0.8718	High Similarity	NPC83357
0.8718	High Similarity	NPC290133
0.8718	High Similarity	NPC127059
0.8718	High Similarity	NPC285630
0.8718	High Similarity	NPC196114
0.8718	High Similarity	NPC246948
0.8718	High Similarity	NPC67805
0.8718	High Similarity	NPC301276
0.8718	High Similarity	NPC475052
0.8718	High Similarity	NPC195621
0.8718	High Similarity	NPC176229
0.8718	High Similarity	NPC470647
0.8718	High Similarity	NPC142405
0.8718	High Similarity	NPC54577
0.8718	High Similarity	NPC24136
0.8718	High Similarity	NPC163846
0.8718	High Similarity	NPC187282
0.8712	High Similarity	NPC114652
0.8712	High Similarity	NPC97812
0.871	High Similarity	NPC151607
0.871	High Similarity	NPC68104
0.871	High Similarity	NPC39329
0.871	High Similarity	NPC149026
0.871	High Similarity	NPC257097
0.871	High Similarity	NPC85162
0.871	High Similarity	NPC278249
0.871	High Similarity	NPC106985
0.871	High Similarity	NPC18585
0.871	High Similarity	NPC77794
0.871	High Similarity	NPC150408
0.871	High Similarity	NPC91560
0.871	High Similarity	NPC166138
0.871	High Similarity	NPC223812
0.871	High Similarity	NPC107177
0.871	High Similarity	NPC75049
0.871	High Similarity	NPC143896
0.871	High Similarity	NPC214166
0.871	High Similarity	NPC310130
0.871	High Similarity	NPC478086
0.871	High Similarity	NPC221432
0.871	High Similarity	NPC164980
0.871	High Similarity	NPC81697
0.871	High Similarity	NPC175504
0.871	High Similarity	NPC42540
0.871	High Similarity	NPC316816
0.871	High Similarity	NPC169591
0.871	High Similarity	NPC125894
0.8704	High Similarity	NPC470339
0.8704	High Similarity	NPC218818
0.8701	High Similarity	NPC96692
0.8696	High Similarity	NPC477674
0.8693	High Similarity	NPC472601
0.8693	High Similarity	NPC472600
0.8688	High Similarity	NPC477669
0.8688	High Similarity	NPC280530
0.8688	High Similarity	NPC178964
0.8688	High Similarity	NPC95842
0.8683	High Similarity	NPC477571
0.8683	High Similarity	NPC477573
0.8683	High Similarity	NPC241874
0.8683	High Similarity	NPC477572
0.8679	High Similarity	NPC178484
0.8679	High Similarity	NPC477672

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473022 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	914
0.2-0.3	1597
0.3-0.4	2428
0.4-0.5	2003
0.5-0.6	1223
0.6-0.7	460
0.7-0.8	185
0.8-0.85	38
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8924	High Similarity	NPD7819	Suspended
0.8827	High Similarity	NPD6959	Discontinued
0.8562	High Similarity	NPD7411	Suspended
0.8528	High Similarity	NPD7075	Discontinued
0.8519	High Similarity	NPD8443	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD3750	Approved
0.8387	Intermediate Similarity	NPD1549	Phase 2
0.8387	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD3749	Approved
0.8302	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD2534	Approved
0.8302	Intermediate Similarity	NPD2532	Approved
0.8302	Intermediate Similarity	NPD2533	Approved
0.8302	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD5844	Phase 1
0.8282	Intermediate Similarity	NPD6801	Discontinued
0.8272	Intermediate Similarity	NPD4380	Phase 2
0.8272	Intermediate Similarity	NPD6599	Discontinued
0.8242	Intermediate Similarity	NPD7768	Phase 2
0.8204	Intermediate Similarity	NPD5494	Approved
0.8176	Intermediate Similarity	NPD7473	Discontinued
0.8171	Intermediate Similarity	NPD1934	Approved
0.8141	Intermediate Similarity	NPD6100	Approved
0.8141	Intermediate Similarity	NPD2796	Approved
0.8141	Intermediate Similarity	NPD6099	Approved
0.8118	Intermediate Similarity	NPD6166	Phase 2
0.8118	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD6232	Discontinued
0.8101	Intermediate Similarity	NPD2800	Approved
0.8084	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8081	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD1510	Phase 2
0.8077	Intermediate Similarity	NPD3748	Approved
0.8035	Intermediate Similarity	NPD7074	Phase 3
0.8024	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6799	Approved
0.7988	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD3226	Approved
0.7987	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD7054	Approved
0.7975	Intermediate Similarity	NPD2346	Discontinued
0.7963	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD8312	Approved
0.7955	Intermediate Similarity	NPD8313	Approved
0.7949	Intermediate Similarity	NPD1607	Approved
0.7949	Intermediate Similarity	NPD6651	Approved
0.7944	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6559	Discontinued
0.7937	Intermediate Similarity	NPD4628	Phase 3
0.7935	Intermediate Similarity	NPD1240	Approved
0.7931	Intermediate Similarity	NPD7472	Approved
0.7911	Intermediate Similarity	NPD1551	Phase 2
0.7911	Intermediate Similarity	NPD2935	Discontinued
0.7904	Intermediate Similarity	NPD1465	Phase 2
0.7886	Intermediate Similarity	NPD6797	Phase 2
0.7857	Intermediate Similarity	NPD3817	Phase 2
0.7848	Intermediate Similarity	NPD2799	Discontinued
0.7841	Intermediate Similarity	NPD7251	Discontinued
0.7826	Intermediate Similarity	NPD7003	Approved
0.7811	Intermediate Similarity	NPD3882	Suspended
0.7805	Intermediate Similarity	NPD6273	Approved
0.7798	Intermediate Similarity	NPD2801	Approved
0.7797	Intermediate Similarity	NPD7808	Phase 3
0.7791	Intermediate Similarity	NPD5710	Approved
0.7791	Intermediate Similarity	NPD1511	Approved
0.7791	Intermediate Similarity	NPD5711	Approved
0.7784	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7458	Discontinued
0.7758	Intermediate Similarity	NPD5403	Approved
0.7758	Intermediate Similarity	NPD920	Approved
0.7751	Intermediate Similarity	NPD5402	Approved
0.7736	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8150	Discontinued
0.7714	Intermediate Similarity	NPD3818	Discontinued
0.7697	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1512	Approved
0.7692	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD5953	Discontinued
0.7683	Intermediate Similarity	NPD7390	Discontinued
0.767	Intermediate Similarity	NPD7286	Phase 2
0.7658	Intermediate Similarity	NPD5124	Phase 1
0.7658	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1243	Approved
0.7637	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD5401	Approved
0.7624	Intermediate Similarity	NPD8434	Phase 2
0.7622	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD3751	Discontinued
0.7607	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD5404	Approved
0.7578	Intermediate Similarity	NPD5405	Approved
0.7578	Intermediate Similarity	NPD5408	Approved
0.7578	Intermediate Similarity	NPD5406	Approved
0.753	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD7435	Discontinued
0.7516	Intermediate Similarity	NPD4625	Phase 3
0.7514	Intermediate Similarity	NPD919	Approved
0.7513	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7229	Phase 3
0.7468	Intermediate Similarity	NPD2313	Discontinued
0.746	Intermediate Similarity	NPD6780	Approved
0.746	Intermediate Similarity	NPD6779	Approved
0.746	Intermediate Similarity	NPD6782	Approved
0.746	Intermediate Similarity	NPD6777	Approved
0.746	Intermediate Similarity	NPD6776	Approved
0.746	Intermediate Similarity	NPD6781	Approved
0.746	Intermediate Similarity	NPD6778	Approved
0.7452	Intermediate Similarity	NPD4908	Phase 1
0.7442	Intermediate Similarity	NPD4288	Approved
0.7436	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7783	Phase 2
0.7435	Intermediate Similarity	NPD7697	Approved
0.7435	Intermediate Similarity	NPD7696	Phase 3
0.7435	Intermediate Similarity	NPD7698	Approved
0.7416	Intermediate Similarity	NPD7228	Approved
0.7416	Intermediate Similarity	NPD7177	Discontinued
0.7407	Intermediate Similarity	NPD7033	Discontinued
0.7394	Intermediate Similarity	NPD8166	Discontinued
0.7386	Intermediate Similarity	NPD3787	Discontinued
0.7384	Intermediate Similarity	NPD5761	Phase 2
0.7384	Intermediate Similarity	NPD5760	Phase 2
0.738	Intermediate Similarity	NPD4360	Phase 2
0.738	Intermediate Similarity	NPD4363	Phase 3
0.7377	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1203	Approved
0.7368	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD3268	Approved
0.7355	Intermediate Similarity	NPD4749	Approved
0.7351	Intermediate Similarity	NPD4287	Approved
0.7342	Intermediate Similarity	NPD6832	Phase 2
0.733	Intermediate Similarity	NPD7199	Phase 2
0.7326	Intermediate Similarity	NPD37	Approved
0.7317	Intermediate Similarity	NPD2344	Approved
0.7314	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD6234	Discontinued
0.7306	Intermediate Similarity	NPD7871	Phase 2
0.7306	Intermediate Similarity	NPD7870	Phase 2
0.7306	Intermediate Similarity	NPD8319	Approved
0.7306	Intermediate Similarity	NPD8320	Phase 1
0.7302	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD4308	Phase 3
0.7299	Intermediate Similarity	NPD4967	Phase 2
0.7299	Intermediate Similarity	NPD4965	Approved
0.7299	Intermediate Similarity	NPD4966	Approved
0.7296	Intermediate Similarity	NPD7874	Approved
0.7296	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD9717	Approved
0.729	Intermediate Similarity	NPD1608	Approved
0.7282	Intermediate Similarity	NPD7701	Phase 2
0.7277	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4060	Phase 1
0.7261	Intermediate Similarity	NPD2797	Approved
0.725	Intermediate Similarity	NPD411	Approved
0.725	Intermediate Similarity	NPD3764	Approved
0.725	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8127	Discontinued
0.7226	Intermediate Similarity	NPD1610	Phase 2
0.7226	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD230	Phase 1
0.7222	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD2798	Approved
0.7205	Intermediate Similarity	NPD8032	Phase 2
0.7202	Intermediate Similarity	NPD6823	Phase 2
0.7197	Intermediate Similarity	NPD1283	Approved
0.7196	Intermediate Similarity	NPD6535	Approved
0.7196	Intermediate Similarity	NPD6534	Approved
0.7184	Intermediate Similarity	NPD8455	Phase 2
0.7173	Intermediate Similarity	NPD7700	Phase 2
0.7173	Intermediate Similarity	NPD7699	Phase 2
0.7172	Intermediate Similarity	NPD7801	Approved
0.716	Intermediate Similarity	NPD943	Approved
0.716	Intermediate Similarity	NPD4140	Approved
0.7152	Intermediate Similarity	NPD1470	Approved
0.7151	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD2309	Approved
0.7135	Intermediate Similarity	NPD1247	Approved
0.7135	Intermediate Similarity	NPD8285	Discontinued
0.7127	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD447	Suspended
0.7115	Intermediate Similarity	NPD422	Phase 1
0.7115	Intermediate Similarity	NPD1201	Approved
0.7108	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7236	Approved
0.7097	Intermediate Similarity	NPD4626	Approved
0.7097	Intermediate Similarity	NPD17	Approved
0.7097	Intermediate Similarity	NPD1778	Approved
0.7078	Intermediate Similarity	NPD9545	Approved

Structure

NPC473022 OpenBabel07101719252D 30 34 0 0 1 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 1 1 1 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 19 24 1 6 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 24 4 1 1 0 0 0 25 5 1 6 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3601068
ZINC

Physicochemical Properties

Molecular Weight:	410.21
ALogP:	1.4633
MLogP:	3.66
XLogP:	3.862
# Rotatable Bonds:	6
Polar Surface Area:	72.83
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

Download Data

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