NPASS Natural Product

Natural Product: NPC159789

Natural Product ID:	NPC159789
Common Name:	(3S,5R,7R,8R,9S,10S,13S,14S)-3,7-Dihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[A]Phenanthren-17-One
IUPAC Name:	(3S,5R,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Synonyms:
Molecular Formula:	C19H30O3
Standard InCHIKey:	VFPMCLQMAUVEHD-KMQZSKAMSA-N
Standard InCHI:	InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)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	Reference
NPO10093	Castanopsis hystrix	Species	Fagaceae	Eukaryota	UNPD*
NPO10595	Othonna cylindrica	Species	Asteraceae	Eukaryota	UNPD*
NPO11261	Euclea natalensis	Species	Ebenaceae	Eukaryota	UNPD*
NPO1159	Artemisia laciniata	Species	Asteraceae	Eukaryota	UNPD*
NPO11598	Callitris macleayana	Species	Cupressaceae	Eukaryota	UNPD*
NPO11796	Morus australis	Species	Moraceae	Eukaryota	UNPD*
NPO12029	Sicana odorifera	Species	Cucurbitaceae	Eukaryota	UNPD*
NPO12291	Rhodococcus ruber	Species	Nocardiaceae	Bacteria	UNPD*
NPO12505	Stigmodera macularia	Species	Buprestidae	Eukaryota	UNPD*
NPO12805	Othonna intermedia	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	2
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	4466.8	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	100	nM	PubChem BioAssay data set
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	89125.1	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 NPC159789 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	182
0.1-0.2	1768
0.2-0.3	5971
0.3-0.4	11208
0.4-0.5	4483
0.5-0.6	3991
0.6-0.7	2449
0.7-0.8	728
0.8-0.85	59
0.85-0.9	31
0.9-0.95	19
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7733	Intermediate Similarity	NPC64466
0.7738	Intermediate Similarity	NPC472738
0.7746	Intermediate Similarity	NPC218585
0.7746	Intermediate Similarity	NPC148174
0.7746	Intermediate Similarity	NPC71460

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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 NPC159789 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	2995
0.2-0.3	3858
0.3-0.4	1337
0.4-0.5	310
0.5-0.6	206
0.6-0.7	145
0.7-0.8	25
0.8-0.85	7
0.85-0.9	9
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5943	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD6313	Approved
0.5946	Remote Similarity	NPD6335	Approved
0.5946	Remote Similarity	NPD6314	Approved

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Structure

CID159789 OpenBabel06191715532D 22 25 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 -1.6700 -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 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 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 0.8364 -2.4116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 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 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 -0.0295 -2.9118 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 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 6 0 0 0 12 20 1 6 0 0 0 13 17 1 0 0 0 0 13 19 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 1 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9815044
ChEMBL	CHEMBL3391767
ZINC

Physicochemical Properties

Molecular Weight:	306.22
ALogP:	-0.5276
MLogP:	3.22
XLogP:	2.426
# Rotatable Bonds:	4
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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