NPASS Natural Product

Natural Product: NPC189972

Natural Product ID:	NPC189972
Common Name:	Gelliusterol A
IUPAC Name:	(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hex-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Synonyms:
Molecular Formula:	C25H38O2
Standard InCHIKey:	HXKFBPDJHKTBKT-YTQPAVHCSA-N
Standard InCHI:	InChI=1S/C25H38O2/c1-5-6-7-16(2)19-8-9-20-23-21(11-13-25(19,20)4)24(3)12-10-18(26)14-17(24)15-22(23)27/h15-16,18-23,26-27H,7-14H2,1-4H3/t16-,18+,19-,20+,21+,22-,23+,24+,25-/m1/s1
Canonical SMILES:	CC#CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33338	gellius sp.	Species	Chalinidae	Eukaryota				PMID[11421735]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	1	ug/ml	DrugMatrix in vitro pharmacology data
NPT168	Cell Line	P388	Mus musculus	IC50	>	1	ug/ml	DrugMatrix in vitro pharmacology data
NPT170	Cell Line	SK-MEL-28	Homo sapiens	IC50	>	1	ug/ml	DrugMatrix in vitro pharmacology data
NPT81	Cell Line	A549	Homo sapiens	IC50	>	1	ug/ml	DrugMatrix in vitro pharmacology data
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	1	ug/ml	DrugMatrix in vitro pharmacology data

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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 NPC189972 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	107
0.1-0.2	897
0.2-0.3	3421
0.3-0.4	10767
0.4-0.5	6852
0.5-0.6	4424
0.6-0.7	3150
0.7-0.8	1005
0.8-0.85	155
0.85-0.9	62
0.9-0.95	43
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8148	Intermediate Similarity	NPC212241
0.8148	Intermediate Similarity	NPC248830
0.8158	Intermediate Similarity	NPC114651
0.8158	Intermediate Similarity	NPC69649
0.8158	Intermediate Similarity	NPC68703

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC189972 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	1262
0.2-0.3	4073
0.3-0.4	2478
0.4-0.5	746
0.5-0.6	204
0.6-0.7	183
0.7-0.8	64
0.8-0.85	15
0.85-0.9	1
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6262	Remote Similarity	NPD6412	Phase 2
0.6263	Remote Similarity	NPD5281	Approved
0.6263	Remote Similarity	NPD5284	Approved
0.6264	Remote Similarity	NPD4268	Approved
0.6264	Remote Similarity	NPD4271	Approved

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Structure

NPC189972 OpenBabel07101718242D 27 30 0 0 1 0 0 0 0 0999 V2000 5.1116 0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 3.5032 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 0.4593 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 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 -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 0.0000 2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 2.7601 0.0000 C 0 0 2 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 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 2 1 6 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 26 1 1 0 0 0 19 25 1 1 0 0 0 20 23 1 0 0 0 0 20 25 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 1 0 0 0 22 23 1 0 0 0 0 22 27 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10948675
ChEMBL	CHEMBL516472
ZINC

Physicochemical Properties

Molecular Weight:	370.29
ALogP:	1.7392
MLogP:	3.99
XLogP:	6.517
# Rotatable Bonds:	7
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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