NPASS Natural Product

Natural Product: NPC326627

Natural Product ID:	NPC326627
Common Name:	17-Hydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-3-One
IUPAC Name:	17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Synonyms:
Molecular Formula:	C21H30O4
Standard InCHIKey:	WHBHBVVOGNECLV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3
Canonical SMILES:	OCC(=O)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C
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
NPO30940	Bas taurus	NA	NA	NA				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Potency	4

Activity Type	# Activity
Individual Protein	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	115.8	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	79432.8	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	6513.1	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	354.8	nM	PubChem BioAssay data set

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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 NPC326627 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	119
0.1-0.2	746
0.2-0.3	3375
0.3-0.4	9092
0.4-0.5	7220
0.5-0.6	4181
0.6-0.7	4103
0.7-0.8	1792
0.8-0.85	195
0.85-0.9	51
0.9-0.95	13
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8105	Intermediate Similarity	NPC328162
0.8105	Intermediate Similarity	NPC249954
0.8105	Intermediate Similarity	NPC305483
0.8111	Intermediate Similarity	NPC472491
0.8111	Intermediate Similarity	NPC155011

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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 NPC326627 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	1209
0.2-0.3	3859
0.3-0.4	2737
0.4-0.5	701
0.5-0.6	166
0.6-0.7	150
0.7-0.8	89
0.8-0.85	70
0.85-0.9	30
0.9-0.95	17
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7155	Intermediate Similarity	NPD7078	Approved
0.7155	Intermediate Similarity	NPD8293	Discontinued
0.7157	Intermediate Similarity	NPD7640	Approved
0.7157	Intermediate Similarity	NPD7639	Approved
0.7159	Intermediate Similarity	NPD6926	Approved

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Structure

CID326627 OpenBabel06191716192D 25 28 0 0 1 0 0 0 0 0999 V2000 3.3610 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -1.9392 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5210 -1.4539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8406 -1.4544 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0006 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.9387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8403 -0.4848 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1219 2.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 -3.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	227112
ChEMBL	CHEMBL1705958
ZINC

Physicochemical Properties

Molecular Weight:	346.21
ALogP:	-0.3553
MLogP:	3.33
XLogP:	2.427
# Rotatable Bonds:	6
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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