NPASS Natural Product

Natural Product: NPC327404

Natural Product ID:	NPC327404
Common Name:	Cephalostatin 1
IUPAC Name:
Synonyms:	Cephalostatin 1
Molecular Formula:	C54H74N2O10
Standard InCHIKey:	HHBSFXFIMWLBAI-QEEYNDHBSA-N
Standard InCHI:	InChI=1S/C54H74N2O10/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-63-53(26)43(60)22-46(3,4)65-53)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,62)27(2)54(64-45)44(61)23-47(5,24-57)66-54/h14,19,26-32,34-35,41,43-45,57-58,60-62H,9-13,15-18,20-25H2,1-8H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54-/m0/s1
Canonical SMILES:	OC[C@]1(C)C[C@H]([C@]2(O1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2(C(=C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)Cc1c(C3)nc2c(n1)C[C@H]1[C@@](C2)(C)[C@H]2CC(=O)[C@]34C(=CC[C@@H]4[C@@H]([C@@]4(OC3)OC(C[C@H]4O)(C)C)C)[C@@H]2CC1)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Time	Reference
NPO25585	Cephalodiscus gilchristi	Species	Cephalodiscidae	Eukaryota	1990	PMID[26042639]
NPO25585	Cephalodiscus gilchristi	Species	Cephalodiscidae	Eukaryota		PMID[22607450]
NPO25585	Cephalodiscus gilchristi	Species	Cephalodiscidae	Eukaryota		PMID[21899266]

Biological Activity

Activity Type	# Activity
ED50	20
GI50	151

Activity Type	# Activity
Cell Line	154
Organism	2
Others	15

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4461	Cell Line	Panel (Carcinoma cell lines)	Homo sapiens	GI50	=	1	nM	10.1016/S0960-894X(01)80522-9
NPT81	Cell Line	A549	Homo sapiens	ED50	=	0.002	nM	10091695
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	7.6	nM	10091695
NPT376	Cell Line	A498	Homo sapiens	ED50	=	1.7	nM	10091695
NPT306	Cell Line	PC-3	Homo sapiens	ED50	=	1.4	nM	10091695
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	ED50	=	0.004	nM	10091695
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	2.6	nM	10091695
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	ED50	=	4.1	nM	10091695
NPT81	Cell Line	A549	Homo sapiens	ED50	=	1.50E-06	nM	10498214
NPT605	Organism	Homo sapiens	Homo sapiens	ED50	=	0.00028	nM	10498214
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	0.00021	nM	10498214
NPT376	Cell Line	A498	Homo sapiens	ED50	=	5.00E-06	nM	10498214
NPT306	Cell Line	PC-3	Homo sapiens	ED50	=	2.30E-05	nM	10498214
NPT2	Others	Unspecified		ED50	=	1.70E-05	nM	10498214
NPT605	Organism	Homo sapiens	Homo sapiens	ED50	=	2.40E-05	nM	10498214
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.0001	nM	10498214
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	0.2	nM	10498214
NPT81	Cell Line	A549	Homo sapiens	GI50	=	0.4	nM	10498214
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	6.3	nM	10498214
NPT399	Cell Line	SF-295	Homo sapiens	GI50	<	0.1	nM	10498214
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	2.5	nM	10498214
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	=	10	nM	10498214
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	=	0.4	nM	10498214
NPT376	Cell Line	A498	Homo sapiens	GI50	<	0.1	nM	10498214
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	<	0.1	nM	10498214
NPT306	Cell Line	PC-3	Homo sapiens	GI50	<	0.1	nM	10498214
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	1.2	nM	10498214
NPT4859	Cell Line	NCI		GI50	=	0.8	nM	10498214
NPT3804	Cell Line	Human Tumor Cell lines		GI50	~	1	nM	10.1016/0960-894X(95)00346-U
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.0001	nM	18197599
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	=	0.309	nM	18257532
NPT2	Others	Unspecified		GI50	=	0.3548	nM	18257532
NPT111	Cell Line	K562	Homo sapiens	GI50	=	0.6166	nM	18257532
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	=	0.2042	nM	18257532
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	=	0.1072	nM	18257532
NPT385	Cell Line	SR	Homo sapiens	GI50	=	0.2089	nM	18257532
NPT81	Cell Line	A549	Homo sapiens	GI50	=	0.5129	nM	18257532
NPT394	Cell Line	EKVX	Homo sapiens	GI50	=	5.37	nM	18257532
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	=	72.44	nM	18257532
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	=	0.2399	nM	18257532
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	=	0.6607	nM	18257532
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	=	275.42	nM	18257532
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	=	549.54	nM	18257532
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	=	91.2	nM	18257532
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.2692	nM	18257532
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	=	120.23	nM	18257532
NPT2	Others	Unspecified		GI50	=	0.3311	nM	18257532
NPT2	Others	Unspecified		GI50	=	0.166	nM	18257532
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	=	0.1096	nM	18257532
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	=	1.549	nM	18257532
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	=	41.69	nM	18257532
NPT2	Others	Unspecified		GI50	=	95.5	nM	18257532
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	=	0.6918	nM	18257532
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	=	4.074	nM	18257532
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	2.818	nM	18257532
NPT386	Cell Line	KM12	Homo sapiens	GI50	=	1.862	nM	18257532
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	1.202	nM	18257532
NPT323	Cell Line	SW-620	Homo sapiens	GI50	=	0.9772	nM	18257532
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	1.096	nM	18257532
NPT399	Cell Line	SF-295	Homo sapiens	GI50	=	0.123	nM	18257532
NPT374	Cell Line	SF-539	Homo sapiens	GI50	=	0.1514	nM	18257532
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	=	4.571	nM	18257532
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	=	0.1	nM	18257532
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	=	0.7762	nM	18257532
NPT380	Cell Line	U-251	Homo sapiens	GI50	=	0.182	nM	18257532
NPT574	Cell Line	XF498	Homo sapiens	GI50	=	0.7244	nM	18257532
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	=	0.3236	nM	18257532
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	=	8.128	nM	18257532
NPT387	Cell Line	M14	Homo sapiens	GI50	=	0.955	nM	18257532
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	=	616.6	nM	18257532
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	=	1.096	nM	18257532
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	=	0.6166	nM	18257532
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	=	2.344	nM	18257532
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	=	4.266	nM	18257532
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	=	0.3162	nM	18257532
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	=	3.981	nM	18257532
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	=	70.79	nM	18257532
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	=	38.9	nM	18257532
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	=	13.18	nM	18257532
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	=	60.26	nM	18257532
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	=	1.023	nM	18257532
NPT2	Others	Unspecified		GI50	=	0.1698	nM	18257532
NPT2	Others	Unspecified		GI50	=	1.413	nM	18257532
NPT369	Cell Line	ACHN	Homo sapiens	GI50	=	8.128	nM	18257532
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	=	1.549	nM	18257532
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	=	0.1	nM	18257532
NPT2	Others	Unspecified		GI50	=	0.309	nM	18257532
NPT368	Cell Line	SN12C	Homo sapiens	GI50	=	295.12	nM	18257532
NPT2	Others	Unspecified		GI50	=	33.88	nM	18257532
NPT371	Cell Line	UO-31	Homo sapiens	GI50	=	0.6166	nM	18257532
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	0.2884	nM	18257532
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	53.7	nM	18257532
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.3548	nM	18257532
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	=	69.18	nM	18257532
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	=	1.202	nM	18257532
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	=	0.1122	nM	18257532
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	=	0.8128	nM	18257532
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	=	1.862	nM	18257532
NPT457	Cell Line	BT-549	Homo sapiens	GI50	=	0.7586	nM	18257532
NPT396	Cell Line	T47D	Homo sapiens	GI50	=	245.47	nM	18257532
NPT2	Others	Unspecified		GI50	=	2.2	nM	9677284
NPT168	Cell Line	P388	Mus musculus	ED50	=	1	10'-9 ug/ml	8792630
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	=	3.388	nM	8158165
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	=	0.5248	nM	8158165
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	=	60.26	nM	8158165
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	=	8.511	nM	8158165
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	=	0.2512	nM	8158165
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	0.1514	nM	8158165
NPT111	Cell Line	K562	Homo sapiens	GI50	=	0.4266	nM	8158165
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	=	0.1995	nM	8158165
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	=	0.05129	nM	8158165
NPT385	Cell Line	SR	Homo sapiens	GI50	=	0.2884	nM	8158165
NPT81	Cell Line	A549	Homo sapiens	GI50	=	1.096	nM	8158165
NPT394	Cell Line	EKVX	Homo sapiens	GI50	=	43.65	nM	8158165
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	=	0.8318	nM	8158165
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	=	0.2089	nM	8158165
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	=	0.7244	nM	8158165
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	=	3.236	nM	8158165
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	=	0.3388	nM	8158165
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	=	33.11	nM	8158165
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.309	nM	8158165
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	=	2.399	nM	8158165
NPT2	Others	Unspecified		GI50	=	0.3631	nM	8158165
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	=	0.6607	nM	8158165
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	=	0.05248	nM	8158165
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	=	1.698	nM	8158165
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	1.995	nM	8158165
NPT386	Cell Line	KM12	Homo sapiens	GI50	=	3.236	nM	8158165
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	1.995	nM	8158165
NPT323	Cell Line	SW-620	Homo sapiens	GI50	=	0.302	nM	8158165
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	2.188	nM	8158165
NPT399	Cell Line	SF-295	Homo sapiens	GI50	=	0.04365	nM	8158165
NPT374	Cell Line	SF-539	Homo sapiens	GI50	=	0.08128	nM	8158165
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	=	1.698	nM	8158165
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	=	0.08128	nM	8158165
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	=	0.7943	nM	8158165
NPT380	Cell Line	U-251	Homo sapiens	GI50	=	0.06457	nM	8158165
NPT574	Cell Line	XF498	Homo sapiens	GI50	=	0.5888	nM	8158165
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	=	0.2399	nM	8158165
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	=	5.248	nM	8158165
NPT387	Cell Line	M14	Homo sapiens	GI50	=	0.4898	nM	8158165
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	=	47.86	nM	8158165
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	=	0.7413	nM	8158165
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	=	0.955	nM	8158165
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	=	3.467	nM	8158165
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	=	3.715	nM	8158165
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	=	0.389	nM	8158165
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	=	2.188	nM	8158165
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	=	30.9	nM	8158165
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	=	14.13	nM	8158165
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	=	10	nM	8158165
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	=	2.399	nM	8158165
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	=	7.079	nM	8158165
NPT2	Others	Unspecified		GI50	=	0.07762	nM	8158165
NPT376	Cell Line	A498	Homo sapiens	GI50	=	0.537	nM	8158165
NPT369	Cell Line	ACHN	Homo sapiens	GI50	=	3.311	nM	8158165
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	=	0.7244	nM	8158165
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	=	0.02512	nM	8158165
NPT368	Cell Line	SN12C	Homo sapiens	GI50	=	21.88	nM	8158165
NPT384	Cell Line	TK-10	Homo sapiens	GI50	=	93.33	nM	8158165
NPT371	Cell Line	UO-31	Homo sapiens	GI50	=	4.169	nM	8158165
NPT168	Cell Line	P388	Mus musculus	ED50	=	1	nM	22607450
NPT168	Cell Line	P388	Mus musculus	ED50	<	1.00E-07	ug/ml	25915559
NPT2	Others	Unspecified		GI50	=	1.8	nM	25915559
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.099	nM	26042639
NPT2	Others	Unspecified		GI50	=	0.044	nM	26042639
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	1.6	nM	26042639
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.044	nM	26042639
NPT2	Others	Unspecified		GI50	=	0.066	nM	26042639
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	0.11	nM	26042639

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 NPC327404 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327404 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

CID327404 OpenBabel06191716192D 66 78 0 0 1 0 0 0 0 0999 V2000 14.9922 7.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3199 9.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2334 10.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2841 5.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4210 5.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8333 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 5.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 9.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1391 6.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0412 7.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 0.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2841 3.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0880 4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0162 4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3559 3.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8333 6.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8822 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 2.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1502 4.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4899 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0162 6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2116 8.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1289 9.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0880 3.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2841 4.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4899 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8822 5.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2980 7.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6861 2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 4.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 7.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0776 7.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3470 7.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 8.5085 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 26 1 0 0 0 0 2 27 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 2 0 0 0 0 15 28 1 0 0 0 0 15 37 1 0 0 0 0 16 29 1 0 0 0 0 16 38 1 0 0 0 0 17 34 1 0 0 0 0 17 41 1 0 0 0 0 18 35 1 0 0 0 0 18 42 1 0 0 0 0 19 36 2 0 0 0 0 19 45 1 0 0 0 0 20 39 1 0 0 0 0 20 48 1 0 0 0 0 21 40 1 0 0 0 0 21 49 1 0 0 0 0 22 43 1 0 0 0 0 22 46 1 0 0 0 0 23 44 1 0 0 0 0 23 47 1 0 0 0 0 24 47 1 0 0 0 0 24 57 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 53 1 1 0 0 0 27 52 1 6 0 0 0 27 54 1 0 0 0 0 28 49 1 1 0 0 0 29 48 1 1 0 0 0 30 11 1 6 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 31 12 1 6 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 51 1 1 0 0 0 33 51 1 0 0 0 0 34 48 1 1 0 0 0 35 49 1 1 0 0 0 36 50 1 0 0 0 0 37 40 1 0 0 0 0 37 55 2 0 0 0 0 38 39 2 0 0 0 0 38 56 1 0 0 0 0 39 55 1 0 0 0 0 40 56 2 0 0 0 0 41 50 1 1 0 0 0 41 58 1 0 0 0 0 42 51 1 0 0 0 0 42 59 2 0 0 0 0 43 53 1 1 0 0 0 43 60 1 0 0 0 0 44 54 1 1 0 0 0 44 61 1 0 0 0 0 45 52 1 1 0 0 0 45 64 1 0 0 0 0 46 65 1 0 0 0 0 47 5 1 1 0 0 0 47 66 1 0 0 0 0 48 6 1 1 0 0 0 49 7 1 1 0 0 0 50 52 1 6 0 0 0 51 25 1 1 0 0 0 52 62 1 6 0 0 0 53 63 1 6 0 0 0 53 65 1 0 0 0 0 54 64 1 1 0 0 0 54 66 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10328411
ChEMBL	CHEMBL269081
ZINC

Physicochemical Properties

Molecular Weight:	910.53
ALogP:
MLogP:	6.08
XLogP:	3.702
# Rotatable Bonds:	14
Polar Surface Area:
# H-Bond Aceptor:	12
# H-Bond Donor:	5
# Rings:	0
# Heavy Atoms:	66

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