NPASS Natural Product

Natural Product: NPC6434

Natural Product ID:	NPC6434
Common Name:	(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-Dimethyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One
IUPAC Name:	(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Synonyms:
Molecular Formula:	C19H26O2
Standard InCHIKey:	RSIHSRDYCUFFLA-DYKIIFRCSA-N
Standard InCHI:	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18068	Curcuma phaeocaulis	Species	Zingiberaceae	Eukaryota	TM-MC*
NPO22741	Curcuma kwangsiensis	Species	Zingiberaceae	Eukaryota	TM-MC*
NPO2618	Curcuma wenyujin	Species	Zingiberaceae	Eukaryota	TM-MC*
NPO7929	Curcuma zedoaria	Species	Zingiberaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Ki	=	260	nM	26469743

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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 NPC6434 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	98
0.1-0.2	709
0.2-0.3	3441
0.3-0.4	10823
0.4-0.5	6196
0.5-0.6	4586
0.6-0.7	3521
0.7-0.8	1356
0.8-0.85	139
0.85-0.9	14
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7901	Intermediate Similarity	NPC202642
0.7901	Intermediate Similarity	NPC73875
0.7901	Intermediate Similarity	NPC46160
0.7907	Intermediate Similarity	NPC474189
0.7907	Intermediate Similarity	NPC474349

Showing 1 to 5 of 200 entries

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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 NPC6434 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	1073
0.2-0.3	3984
0.3-0.4	2810
0.4-0.5	677
0.5-0.6	174
0.6-0.7	149
0.7-0.8	134
0.8-0.85	39
0.85-0.9	1
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6837	Remote Similarity	NPD7902	Approved
0.6842	Remote Similarity	NPD6050	Approved
0.6854	Remote Similarity	NPD6902	Approved
0.6875	Remote Similarity	NPD6001	Approved
0.6881	Remote Similarity	NPD4522	Approved

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Structure

CID6434 OpenBabel06191715332D 21 24 0 0 1 0 0 0 0 0999 V2000 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0443 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	13308
ChEMBL	CHEMBL209073
ZINC

Physicochemical Properties

Molecular Weight:	286.19
ALogP:	0.5254
MLogP:	3.33
XLogP:	4.103
# Rotatable Bonds:	3
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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