NPASS Natural Product

Natural Product: NPC94743

Natural Product ID:	NPC94743
Common Name:	Sorgoleone-362
IUPAC Name:	2-hydroxy-5-methoxy-3-[(Z)-pentadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
Synonyms:
Molecular Formula:	C22H34O4
Standard InCHIKey:	IMXHPKHAMOJQHL-HJWRWDBZSA-N
Standard InCHI:	InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h8-9,17,24H,3-7,10-16H2,1-2H3/b9-8-
Canonical SMILES:	CCCCCC/C=CCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC
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
NPO26371	Sorghum bicolor	Species	Poaceae	Eukaryota	roots			PMID[14664512]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4284	Individual Protein	Photosystem Q(B) protein	Spinacia oleracea	IC50	=	109	nM	17894480

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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 NPC94743 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	76
0.1-0.2	760
0.2-0.3	4357
0.3-0.4	11001
0.4-0.5	8740
0.5-0.6	4627
0.6-0.7	1231
0.7-0.8	72
0.8-0.85	5
0.85-0.9	6
0.9-0.95	6
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.6705	Remote Similarity	NPC185059
0.6706	Remote Similarity	NPC53733
0.6706	Remote Similarity	NPC288281
0.6707	Remote Similarity	NPC471409
0.6707	Remote Similarity	NPC275494

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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 NPC94743 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	109
0.1-0.2	1409
0.2-0.3	4099
0.3-0.4	2597
0.4-0.5	590
0.5-0.6	282
0.6-0.7	68
0.7-0.8	3
0.8-0.85	0
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5604	Remote Similarity	NPD5332	Approved
0.5604	Remote Similarity	NPD5331	Approved
0.5604	Remote Similarity	NPD4788	Approved
0.5607	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD7116	Clinical (unspecified phase)

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Structure

NPC94743 OpenBabel07101719252D 26 26 0 0 0 0 0 0 0 0999 V2000 -8.6603 6.0000 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 -9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 -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 -5.1962 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 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 -2.5981 1.5000 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 -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 0.0000 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 0.8660 -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 0 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76312344
ChEMBL	CHEMBL2269076
ZINC

Physicochemical Properties

Molecular Weight:	362.25
ALogP:	-2.4553
MLogP:	3.44
XLogP:	7.886
# Rotatable Bonds:	17
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	26

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