NPASS Natural Product

Natural Product: NPC51333

Natural Product ID:	NPC51333
Common Name:	(S,E)-4-(3-Hydroxy-7-Phenylhept-6-Enyl)Phenol
IUPAC Name:	4-[(E,3S)-3-hydroxy-7-phenylhept-6-enyl]phenol
Synonyms:
Molecular Formula:	C19H22O2
Standard InCHIKey:	PXPIJNMPDAFWSF-PYJQOMOHSA-N
Standard InCHI:	InChI=1S/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+/t18-/m0/s1
Canonical SMILES:	O[C@H](CCc1ccc(cc1)O)CC/C=C/c1ccccc1
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
NPO22901	Curcuma comosa	Species	Zingiberaceae	Eukaryota	Rhizomes	Kampaengsaen district, Nakhon Pathom province, Thailand		PMID[18554915]
NPO29538	Curcumae radix	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	Activity	=	57.73	%	18554915
NPT165	Cell Line	HeLa	Homo sapiens	Activity	=	52.5	%	18554915

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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 NPC51333 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	160
0.1-0.2	924
0.2-0.3	2213
0.3-0.4	7919
0.4-0.5	6221
0.5-0.6	6370
0.6-0.7	5316
0.7-0.8	1419
0.8-0.85	241
0.85-0.9	66
0.9-0.95	32
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.8235	Intermediate Similarity	NPC12221
0.8235	Intermediate Similarity	NPC143659
0.8235	Intermediate Similarity	NPC51015
0.8241	Intermediate Similarity	NPC35344
0.8241	Intermediate Similarity	NPC471485

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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 NPC51333 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	857
0.2-0.3	1026
0.3-0.4	2612
0.4-0.5	2317
0.5-0.6	1274
0.6-0.7	732
0.7-0.8	143
0.8-0.85	13
0.85-0.9	1
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6909	Remote Similarity	NPD854	Approved
0.6911	Remote Similarity	NPD5327	Phase 3
0.6911	Remote Similarity	NPD1669	Approved
0.6917	Remote Similarity	NPD4235	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD4196	Clinical (unspecified phase)

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Structure

CID51333 OpenBabel06191715382D 21 22 0 0 1 0 0 0 0 0999 V2000 10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 0.8660 -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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 6 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44560892
ChEMBL	CHEMBL459445
ZINC

Physicochemical Properties

Molecular Weight:	282.16
ALogP:	-0.7612
MLogP:	3.33
XLogP:	7.022
# Rotatable Bonds:	9
Polar Surface Area:	40.46
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	21

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