NPASS Natural Product

Natural Product: NPC23852

Natural Product ID:	NPC23852
Common Name:	Cholest-5-Ene-3Beta,7Beta,19-Triol
IUPAC Name:	(3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Synonyms:
Molecular Formula:	C27H46O3
Standard InCHIKey:	HFNOEDZKKALPKD-WELNICBBSA-N
Standard InCHI:	InChI=1S/C27H46O3/c1-17(2)6-5-7-18(3)21-8-9-22-25-23(11-12-26(21,22)4)27(16-28)13-10-20(29)14-19(27)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-/m1/s1
Canonical SMILES:	OC[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O)O
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
NPO20574	Antipathes subpinnata	Species	Antipathidae	Eukaryota				PMID[1350615]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	55.6	ug/ml	10.1016/0960-894X(95)00106-4

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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 NPC23852 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	105
0.1-0.2	868
0.2-0.3	3147
0.3-0.4	9170
0.4-0.5	7961
0.5-0.6	4305
0.6-0.7	3628
0.7-0.8	1308
0.8-0.85	238
0.85-0.9	92
0.9-0.95	56
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.8395	Intermediate Similarity	NPC322313
0.8395	Intermediate Similarity	NPC295131
0.84	Intermediate Similarity	NPC160209
0.84	Intermediate Similarity	NPC208999
0.8409	Intermediate Similarity	NPC127718

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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 NPC23852 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	1238
0.2-0.3	3942
0.3-0.4	2511
0.4-0.5	841
0.5-0.6	190
0.6-0.7	232
0.7-0.8	44
0.8-0.85	24
0.85-0.9	4
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6372	Remote Similarity	NPD7741	Discontinued
0.6372	Remote Similarity	NPD8294	Approved
0.6373	Remote Similarity	NPD6404	Discontinued
0.6374	Remote Similarity	NPD4819	Approved
0.6374	Remote Similarity	NPD4822	Approved

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Structure

NPC23852 OpenBabel07101719522D 30 33 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 -6.3988 -1.8975 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 -0.4593 -2.4135 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 -4.7515 -2.4328 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 -0.0000 -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 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -1.6896 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 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 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 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 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 17 1 0 0 0 0 2 17 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 3 1 6 0 0 0 18 21 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 1 0 0 0 21 26 1 1 0 0 0 22 25 1 0 0 0 0 22 26 1 1 0 0 0 23 25 1 0 0 0 0 23 27 1 1 0 0 0 24 25 1 0 0 0 0 24 30 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576098
ChEMBL	CHEMBL519972
ZINC

Physicochemical Properties

Molecular Weight:	418.34
ALogP:	-0.109
MLogP:	4.1
XLogP:	7.145
# Rotatable Bonds:	13
Polar Surface Area:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	30

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