NPASS Natural Product

Natural Product: NPC329043

Natural Product ID:	NPC329043
Common Name:	17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-One
IUPAC Name:	17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Synonyms:
Molecular Formula:	C19H28O2
Standard InCHIKey:	MUMGGOZAMZWBJJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3
Canonical SMILES:	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)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
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	TCM_Taiwan*
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	TCM_Taiwan*
NPO31003	Moschus sifanicus	Species	Moschidae	Eukaryota	TCM_Taiwan*
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Potency	15

Activity Type	# Activity
Individual Protein	7
Organism	1
Others	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		3981.1	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23109.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11875.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13324.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5304.5	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 NPC329043 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	684
0.2-0.3	3265
0.3-0.4	9445
0.4-0.5	7057
0.5-0.6	4161
0.6-0.7	3786
0.7-0.8	1963
0.8-0.85	309
0.85-0.9	76
0.9-0.95	28
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.8276	Intermediate Similarity	NPC233836
0.8276	Intermediate Similarity	NPC187376
0.828	Intermediate Similarity	NPC474720
0.8293	Intermediate Similarity	NPC62336
0.8293	Intermediate Similarity	NPC477522

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 NPC329043 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	1126
0.2-0.3	3806
0.3-0.4	2795
0.4-0.5	762
0.5-0.6	196
0.6-0.7	139
0.7-0.8	133
0.8-0.85	44
0.85-0.9	26
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7091	Intermediate Similarity	NPD6054	Approved
0.7091	Intermediate Similarity	NPD6319	Approved
0.7091	Intermediate Similarity	NPD6059	Approved
0.7093	Intermediate Similarity	NPD3703	Phase 2
0.7097	Intermediate Similarity	NPD3573	Approved

Showing 1 to 5 of 200 entries

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Structure

CID329043 OpenBabel06191716202D 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 3 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 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 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 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 14 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 1 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 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5408
ChEMBL	CHEMBL268313
ZINC

Physicochemical Properties

Molecular Weight:	288.21
ALogP:	0.2615
MLogP:	3.33
XLogP:	3.635
# 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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