NPASS Natural Product

Natural Product: NPC469658

Natural Product ID:	NPC469658
Common Name:	Cyclorigidol
IUPAC Name:	2,3,8,10-tetrahydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Synonyms:	Cyclorigidol
Molecular Formula:	C30H32O7
Standard InCHIKey:	MOPJKKUUKHCZPG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3
Canonical SMILES:	CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)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
NPO32569	artocarpus rigida	Species	Moraceae	Eukaryota				PMID[20384315]

Biological Activity

Activity Type	# Activity
ED50	1
IC50	2

Activity Type	# Activity
Cell Line	1
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	IC50	>	10000	nM	6834379
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	10	nM	17850214
NPT721	Individual Protein	Nuclear factor NF-kappa-B p65 subunit	Homo sapiens	IC50	>	10000	nM	10869229

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 NPC469658 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	318
0.1-0.2	1221
0.2-0.3	2374
0.3-0.4	5966
0.4-0.5	7247
0.5-0.6	2567
0.6-0.7	3414
0.7-0.8	4187
0.8-0.85	1728
0.85-0.9	1393
0.9-0.95	464
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9675	High Similarity	NPC194427
0.9671	High Similarity	NPC476630
0.9671	High Similarity	NPC218871
0.9667	High Similarity	NPC249570
0.961	High Similarity	NPC198829
0.9605	High Similarity	NPC276444
0.9603	High Similarity	NPC476631
0.9603	High Similarity	NPC298692
0.9542	High Similarity	NPC223787
0.9536	High Similarity	NPC106976
0.9477	High Similarity	NPC170026
0.9477	High Similarity	NPC282307
0.9477	High Similarity	NPC470328
0.9477	High Similarity	NPC209614
0.9477	High Similarity	NPC472626
0.9474	High Similarity	NPC74924
0.9474	High Similarity	NPC192083
0.9474	High Similarity	NPC170492
0.9474	High Similarity	NPC213896
0.9423	High Similarity	NPC81679
0.9423	High Similarity	NPC261470
0.9419	High Similarity	NPC28241
0.9419	High Similarity	NPC192686
0.9419	High Similarity	NPC119209
0.9419	High Similarity	NPC118256
0.9416	High Similarity	NPC237418
0.9416	High Similarity	NPC471209
0.9412	High Similarity	NPC321779
0.9412	High Similarity	NPC45849
0.9412	High Similarity	NPC200761
0.9412	High Similarity	NPC470327
0.9412	High Similarity	NPC113906
0.9412	High Similarity	NPC477503
0.9408	High Similarity	NPC471982
0.9404	High Similarity	NPC88804
0.9404	High Similarity	NPC3825
0.9359	High Similarity	NPC471212
0.9359	High Similarity	NPC259456
0.9359	High Similarity	NPC471210
0.9359	High Similarity	NPC278427
0.9359	High Similarity	NPC26326
0.9359	High Similarity	NPC471211
0.9359	High Similarity	NPC474038
0.9355	High Similarity	NPC74178
0.9355	High Similarity	NPC53545
0.9355	High Similarity	NPC184755
0.9355	High Similarity	NPC250214
0.9355	High Similarity	NPC95936
0.9355	High Similarity	NPC117418
0.9355	High Similarity	NPC210459
0.9351	High Similarity	NPC278778
0.9351	High Similarity	NPC291878
0.9351	High Similarity	NPC471985
0.9351	High Similarity	NPC195796
0.9351	High Similarity	NPC35038
0.9342	High Similarity	NPC304295
0.9342	High Similarity	NPC205046
0.9342	High Similarity	NPC59162
0.9308	High Similarity	NPC470456
0.9308	High Similarity	NPC158761
0.9304	High Similarity	NPC50960
0.9304	High Similarity	NPC470457
0.9299	High Similarity	NPC472448
0.9299	High Similarity	NPC83922
0.9299	High Similarity	NPC220912
0.9295	High Similarity	NPC204290
0.9295	High Similarity	NPC476980
0.9295	High Similarity	NPC321399
0.9295	High Similarity	NPC472631
0.9295	High Similarity	NPC246478
0.9295	High Similarity	NPC328102
0.9295	High Similarity	NPC476283
0.9295	High Similarity	NPC475784
0.9295	High Similarity	NPC472630
0.9295	High Similarity	NPC174953
0.929	High Similarity	NPC474208
0.929	High Similarity	NPC475267
0.929	High Similarity	NPC27337
0.929	High Similarity	NPC52889
0.929	High Similarity	NPC156057
0.929	High Similarity	NPC36852
0.929	High Similarity	NPC291508
0.929	High Similarity	NPC474055
0.929	High Similarity	NPC470402
0.929	High Similarity	NPC236796
0.929	High Similarity	NPC474836
0.929	High Similarity	NPC284820
0.929	High Similarity	NPC473272
0.929	High Similarity	NPC78225
0.929	High Similarity	NPC162869
0.929	High Similarity	NPC262286
0.929	High Similarity	NPC472598
0.929	High Similarity	NPC48208
0.9286	High Similarity	NPC130589
0.9286	High Similarity	NPC213622
0.9286	High Similarity	NPC134287
0.9286	High Similarity	NPC226025
0.9286	High Similarity	NPC133392
0.9281	High Similarity	NPC323626
0.9281	High Similarity	NPC324233
0.9281	High Similarity	NPC157784
0.9281	High Similarity	NPC37684
0.9281	High Similarity	NPC63187
0.9276	High Similarity	NPC37348
0.9276	High Similarity	NPC184136
0.9272	High Similarity	NPC166036
0.9272	High Similarity	NPC238279
0.9272	High Similarity	NPC203077
0.925	High Similarity	NPC471287
0.9245	High Similarity	NPC470462
0.9245	High Similarity	NPC39091
0.9241	High Similarity	NPC476295
0.9241	High Similarity	NPC329669
0.9241	High Similarity	NPC7483
0.9241	High Similarity	NPC473313
0.9241	High Similarity	NPC470459
0.9241	High Similarity	NPC186686
0.9241	High Similarity	NPC472278
0.9241	High Similarity	NPC472625
0.9236	High Similarity	NPC472632
0.9236	High Similarity	NPC472634
0.9236	High Similarity	NPC266314
0.9236	High Similarity	NPC258331
0.9236	High Similarity	NPC167678
0.9236	High Similarity	NPC40491
0.9236	High Similarity	NPC142252
0.9236	High Similarity	NPC40037
0.9236	High Similarity	NPC187354
0.9236	High Similarity	NPC29876
0.9236	High Similarity	NPC474186
0.9236	High Similarity	NPC278052
0.9236	High Similarity	NPC289771
0.9236	High Similarity	NPC134783
0.9236	High Similarity	NPC228383
0.9231	High Similarity	NPC85121
0.9231	High Similarity	NPC473990
0.9231	High Similarity	NPC329091
0.9231	High Similarity	NPC22192
0.9226	High Similarity	NPC255106
0.9226	High Similarity	NPC142339
0.9226	High Similarity	NPC317383
0.9226	High Similarity	NPC138243
0.9226	High Similarity	NPC475799
0.9226	High Similarity	NPC13779
0.9226	High Similarity	NPC191146
0.9226	High Similarity	NPC235165
0.9226	High Similarity	NPC68093
0.9221	High Similarity	NPC183878
0.9221	High Similarity	NPC75279
0.9221	High Similarity	NPC160951
0.9221	High Similarity	NPC255350
0.9221	High Similarity	NPC176775
0.9221	High Similarity	NPC69394
0.9221	High Similarity	NPC47781
0.9221	High Similarity	NPC145379
0.9221	High Similarity	NPC22519
0.9221	High Similarity	NPC18727
0.9221	High Similarity	NPC280937
0.9221	High Similarity	NPC274327
0.9221	High Similarity	NPC231018
0.9221	High Similarity	NPC276409
0.9221	High Similarity	NPC250822
0.9216	High Similarity	NPC154345
0.9216	High Similarity	NPC204515
0.9211	High Similarity	NPC177298
0.9211	High Similarity	NPC328119
0.9211	High Similarity	NPC48479
0.9211	High Similarity	NPC38545
0.9211	High Similarity	NPC171916
0.9205	High Similarity	NPC108406
0.9187	High Similarity	NPC218226
0.9187	High Similarity	NPC477154
0.9187	High Similarity	NPC6588
0.9187	High Similarity	NPC471288
0.9187	High Similarity	NPC117854
0.9182	High Similarity	NPC473286
0.9182	High Similarity	NPC239752
0.9182	High Similarity	NPC293319
0.9182	High Similarity	NPC472450
0.9182	High Similarity	NPC156432
0.9182	High Similarity	NPC326520
0.9182	High Similarity	NPC275780
0.9177	High Similarity	NPC474034
0.9177	High Similarity	NPC474162
0.9177	High Similarity	NPC474033
0.9177	High Similarity	NPC329760
0.9177	High Similarity	NPC474150
0.9177	High Similarity	NPC476247
0.9177	High Similarity	NPC201800
0.9177	High Similarity	NPC211107
0.9172	High Similarity	NPC36217
0.9172	High Similarity	NPC119224
0.9172	High Similarity	NPC474287
0.9172	High Similarity	NPC297212
0.9172	High Similarity	NPC282009
0.9172	High Similarity	NPC14353
0.9172	High Similarity	NPC228785
0.9172	High Similarity	NPC470326
0.9172	High Similarity	NPC472624
0.9172	High Similarity	NPC320359

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469658 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	326
0.1-0.2	893
0.2-0.3	1680
0.3-0.4	2609
0.4-0.5	1889
0.5-0.6	1075
0.6-0.7	496
0.7-0.8	145
0.8-0.85	24
0.85-0.9	20
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9474	High Similarity	NPD2393	Clinical (unspecified phase)
0.9221	High Similarity	NPD2801	Approved
0.9156	High Similarity	NPD1934	Approved
0.9007	High Similarity	NPD1511	Approved
0.8889	High Similarity	NPD1512	Approved
0.8827	High Similarity	NPD6168	Clinical (unspecified phase)
0.8827	High Similarity	NPD6166	Phase 2
0.8827	High Similarity	NPD6167	Clinical (unspecified phase)
0.8824	High Similarity	NPD4378	Clinical (unspecified phase)
0.8782	High Similarity	NPD4380	Phase 2
0.878	High Similarity	NPD7054	Approved
0.8727	High Similarity	NPD7074	Phase 3
0.8727	High Similarity	NPD7472	Approved
0.8696	High Similarity	NPD5494	Approved
0.8625	High Similarity	NPD4868	Clinical (unspecified phase)
0.8625	High Similarity	NPD3882	Suspended
0.8623	High Similarity	NPD7251	Discontinued
0.8606	High Similarity	NPD3818	Discontinued
0.8571	High Similarity	NPD4338	Clinical (unspecified phase)
0.8571	High Similarity	NPD7075	Discontinued
0.8563	High Similarity	NPD6797	Phase 2
0.8562	High Similarity	NPD8443	Clinical (unspecified phase)
0.8562	High Similarity	NPD3817	Phase 2
0.85	High Similarity	NPD7096	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD7808	Phase 3
0.8462	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8431	Intermediate Similarity	NPD1549	Phase 2
0.8421	Intermediate Similarity	NPD2796	Approved
0.8415	Intermediate Similarity	NPD6959	Discontinued
0.8385	Intermediate Similarity	NPD7819	Suspended
0.8355	Intermediate Similarity	NPD1510	Phase 2
0.8333	Intermediate Similarity	NPD5844	Phase 1
0.8333	Intermediate Similarity	NPD5402	Approved
0.8323	Intermediate Similarity	NPD6801	Discontinued
0.8261	Intermediate Similarity	NPD7411	Suspended
0.8214	Intermediate Similarity	NPD7473	Discontinued
0.8144	Intermediate Similarity	NPD6232	Discontinued
0.8129	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1240	Approved
0.8084	Intermediate Similarity	NPD1247	Approved
0.8065	Intermediate Similarity	NPD2935	Discontinued
0.8061	Intermediate Similarity	NPD7768	Phase 2
0.805	Intermediate Similarity	NPD6799	Approved
0.8012	Intermediate Similarity	NPD5403	Approved
0.7987	Intermediate Similarity	NPD1607	Approved
0.7977	Intermediate Similarity	NPD6559	Discontinued
0.7974	Intermediate Similarity	NPD943	Approved
0.7962	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD1465	Phase 2
0.7911	Intermediate Similarity	NPD2800	Approved
0.7888	Intermediate Similarity	NPD5401	Approved
0.7888	Intermediate Similarity	NPD2532	Approved
0.7888	Intermediate Similarity	NPD2534	Approved
0.7888	Intermediate Similarity	NPD2533	Approved
0.7866	Intermediate Similarity	NPD6599	Discontinued
0.7865	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD3750	Approved
0.7857	Intermediate Similarity	NPD919	Approved
0.7857	Intermediate Similarity	NPD1613	Approved
0.7857	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD230	Phase 1
0.7799	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD6651	Approved
0.7727	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD1243	Approved
0.7683	Intermediate Similarity	NPD920	Approved
0.768	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD3027	Phase 3
0.7627	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD6100	Approved
0.761	Intermediate Similarity	NPD1551	Phase 2
0.761	Intermediate Similarity	NPD6099	Approved
0.7607	Intermediate Similarity	NPD7390	Discontinued
0.76	Intermediate Similarity	NPD7286	Phase 2
0.7588	Intermediate Similarity	NPD3749	Approved
0.7572	Intermediate Similarity	NPD3926	Phase 2
0.7561	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD3748	Approved
0.7546	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD6234	Discontinued
0.7531	Intermediate Similarity	NPD4628	Phase 3
0.753	Intermediate Similarity	NPD1653	Approved
0.7514	Intermediate Similarity	NPD5953	Discontinued
0.7514	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2313	Discontinued
0.75	Intermediate Similarity	NPD4360	Phase 2
0.75	Intermediate Similarity	NPD4363	Phase 3
0.75	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3226	Approved
0.747	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6844	Discontinued
0.7455	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD3751	Discontinued
0.7443	Intermediate Similarity	NPD7228	Approved
0.7438	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD2799	Discontinued
0.7423	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD3787	Discontinued
0.7389	Intermediate Similarity	NPD8313	Approved
0.7389	Intermediate Similarity	NPD8312	Approved
0.7378	Intermediate Similarity	NPD6190	Approved
0.7372	Intermediate Similarity	NPD4908	Phase 1
0.7358	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD5124	Phase 1
0.7358	Intermediate Similarity	NPD447	Suspended
0.7356	Intermediate Similarity	NPD7199	Phase 2
0.7353	Intermediate Similarity	NPD37	Approved
0.7346	Intermediate Similarity	NPD2344	Approved
0.7346	Intermediate Similarity	NPD2346	Discontinued
0.7344	Intermediate Similarity	NPD7584	Approved
0.7329	Intermediate Similarity	NPD7033	Discontinued
0.7326	Intermediate Similarity	NPD4967	Phase 2
0.7326	Intermediate Similarity	NPD4965	Approved
0.7326	Intermediate Similarity	NPD4966	Approved
0.7314	Intermediate Similarity	NPD5711	Approved
0.7314	Intermediate Similarity	NPD5710	Approved
0.7302	Intermediate Similarity	NPD6779	Approved
0.7302	Intermediate Similarity	NPD6782	Approved
0.7302	Intermediate Similarity	NPD6777	Approved
0.7302	Intermediate Similarity	NPD6776	Approved
0.7302	Intermediate Similarity	NPD6780	Approved
0.7302	Intermediate Similarity	NPD6778	Approved
0.7302	Intermediate Similarity	NPD6781	Approved
0.7294	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7685	Pre-registration
0.7277	Intermediate Similarity	NPD7435	Discontinued
0.7273	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD8151	Discontinued
0.7268	Intermediate Similarity	NPD8434	Phase 2
0.7268	Intermediate Similarity	NPD8150	Discontinued
0.7261	Intermediate Similarity	NPD6832	Phase 2
0.7255	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1548	Phase 1
0.7216	Intermediate Similarity	NPD7229	Phase 3
0.7197	Intermediate Similarity	NPD2861	Phase 2
0.7197	Intermediate Similarity	NPD9494	Approved
0.7194	Intermediate Similarity	NPD7783	Phase 2
0.7194	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7697	Approved
0.7188	Intermediate Similarity	NPD7698	Approved
0.7188	Intermediate Similarity	NPD7696	Phase 3
0.7181	Intermediate Similarity	NPD4361	Phase 2
0.7181	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1203	Approved
0.7176	Intermediate Similarity	NPD7458	Discontinued
0.7176	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD3268	Approved
0.7169	Intermediate Similarity	NPD2309	Approved
0.7161	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7871	Phase 2
0.715	Intermediate Similarity	NPD7870	Phase 2
0.7143	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1933	Approved
0.7143	Intermediate Similarity	NPD1610	Phase 2
0.7135	Intermediate Similarity	NPD6823	Phase 2
0.7135	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2798	Approved
0.7128	Intermediate Similarity	NPD7701	Phase 2
0.7125	Intermediate Similarity	NPD6233	Phase 2
0.7115	Intermediate Similarity	NPD3225	Approved
0.711	Intermediate Similarity	NPD8455	Phase 2
0.7107	Intermediate Similarity	NPD4625	Phase 3
0.7097	Intermediate Similarity	NPD9269	Phase 2
0.707	Intermediate Similarity	NPD2797	Approved
0.7069	Intermediate Similarity	NPD5353	Approved
0.7063	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6798	Discontinued
0.7056	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7874	Approved
0.7048	Intermediate Similarity	NPD2654	Approved
0.7037	Intermediate Similarity	NPD6355	Discontinued
0.7037	Intermediate Similarity	NPD6535	Approved
0.7037	Intermediate Similarity	NPD6534	Approved
0.7032	Intermediate Similarity	NPD422	Phase 1
0.703	Intermediate Similarity	NPD7266	Discontinued
0.702	Intermediate Similarity	NPD7801	Approved
0.7016	Intermediate Similarity	NPD7700	Phase 2
0.7016	Intermediate Similarity	NPD7699	Phase 2
0.7012	Intermediate Similarity	NPD4308	Phase 3
0.7006	Intermediate Similarity	NPD8166	Discontinued
0.6995	Remote Similarity	NPD7240	Approved
0.6988	Remote Similarity	NPD2424	Discontinued
0.6987	Remote Similarity	NPD9717	Approved
0.6987	Remote Similarity	NPD1608	Approved
0.6983	Remote Similarity	NPD5242	Approved
0.6978	Remote Similarity	NPD1729	Discontinued
0.6975	Remote Similarity	NPD4060	Phase 1

Structure

NPC469658 OpenBabel07101718192D 37 40 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -2.5981 4.5000 0.0000 C 0 0 0 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 3.4641 3.0000 0.0000 C 0 0 0 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 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 -0.0000 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 -1.0000 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 -1.7321 2.0000 0.0000 C 0 0 3 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 0.8660 1.5000 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 1.7321 2.0000 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 0.8660 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 -2.5000 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 26 1 0 0 0 0 18 29 2 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 29 37 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44226791
ChEMBL	CHEMBL1096731
ZINC

Physicochemical Properties

Molecular Weight:	504.21
ALogP:	2.6728
MLogP:	3.99
XLogP:	4.238
# Rotatable Bonds:	15
Polar Surface Area:	116.45
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	37

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