NPASS Natural Product

Natural Product: NPC307965

Natural Product ID:	NPC307965
Common Name:	17-[(E)-5,6-Dimethylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,9,11,12,14,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
IUPAC Name:	17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:
Molecular Formula:	C28H44O
Standard InCHIKey:	DNVPQKQSNYMLRS-BQYQJAHWSA-N
Standard InCHI:	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+
Canonical SMILES:	OC1CCC2(C(=CC=C3C2CCC2(C3CCC2C(/C=C/C(C(C)C)C)C)C)C1)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
NPO23218	Viscum coloratum	Species	Viscaceae	Eukaryota	TM-MC*
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	TCM_Taiwan*
NPO7808	Viscum album	Species	Viscaceae	Eukaryota	TM-MC*

Showing 1 to 3 of 3 entries

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Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	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 NPC307965 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	100
0.1-0.2	777
0.2-0.3	3268
0.3-0.4	10801
0.4-0.5	7178
0.5-0.6	4473
0.6-0.7	3067
0.7-0.8	890
0.8-0.85	181
0.85-0.9	103
0.9-0.95	39
0.95-1	12

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Similarity Score	Similarity Level	Natural Product ID
0.8312	Intermediate Similarity	NPC477923
0.8312	Intermediate Similarity	NPC103822
0.8313	Intermediate Similarity	NPC145879
0.8313	Intermediate Similarity	NPC477604
0.8313	Intermediate Similarity	NPC31564

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 NPC307965 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	1021
0.2-0.3	3910
0.3-0.4	2682
0.4-0.5	906
0.5-0.6	224
0.6-0.7	203
0.7-0.8	47
0.8-0.85	14
0.85-0.9	9
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6415	Remote Similarity	NPD5216	Approved
0.6415	Remote Similarity	NPD5215	Approved
0.6415	Remote Similarity	NPD5127	Approved
0.6415	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD5217	Approved

Showing 1 to 5 of 200 entries

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Structure

CID307965 OpenBabel06191716112D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.9961 6.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 4.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 3.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2217 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 5.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 4.7026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3790 2.9229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0003 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -0.9747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6891 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.9488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5338 0.4869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8447 0.4873 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 -2.5340 1.4614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5544 -1.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5319551
ChEMBL	CHEMBL1512075
ZINC

Physicochemical Properties

Molecular Weight:	396.34
ALogP:	2.2555
MLogP:	4.43
XLogP:	9.499
# Rotatable Bonds:	11
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	29

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