NPASS Natural Product

Natural Product: NPC472797

Natural Product ID:	NPC472797
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H30O3
Standard InCHIKey:	HDNJNVPZXVJOMB-ZTNFWEORSA-N
Standard InCHI:	InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18-,20+/m1/s1
Canonical SMILES:	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H](O)C(=C)CC1)(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	Isolation Part	Collection Location	Collection Time	Reference
NPO7513	Cannabis sativa	Species	Cannabaceae	Eukaryota				PMID[26000707]

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Biological Activity

Activity Type	# Activity
Ki	2

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	129	nM	25218910
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	117	nM	19969457

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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 NPC472797 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	260
0.1-0.2	1082
0.2-0.3	2190
0.3-0.4	5499
0.4-0.5	8036
0.5-0.6	2688
0.6-0.7	5818
0.7-0.8	4573
0.8-0.85	554
0.85-0.9	171
0.9-0.95	13
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8478	Intermediate Similarity	NPC247291
0.848	Intermediate Similarity	NPC221549
0.848	Intermediate Similarity	NPC50521
0.848	Intermediate Similarity	NPC244816
0.8485	Intermediate Similarity	NPC134360

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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 NPC472797 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	875
0.2-0.3	1464
0.3-0.4	2611
0.4-0.5	1935
0.5-0.6	1124
0.6-0.7	717
0.7-0.8	149
0.8-0.85	12
0.85-0.9	6
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6957	Remote Similarity	NPD6516	Phase 2
0.6957	Remote Similarity	NPD2667	Approved
0.6957	Remote Similarity	NPD2668	Approved
0.6957	Remote Similarity	NPD5846	Approved
0.6957	Remote Similarity	NPD5494	Approved

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Structure

NPC472797 OpenBabel07101718252D 24 26 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 15 10 1 6 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 23 1 6 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3586108
ZINC

Physicochemical Properties

Molecular Weight:	330.22
ALogP:	-0.7918
MLogP:	3.44
XLogP:	4.646
# Rotatable Bonds:	9
Polar Surface Area:	49.69
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	24

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