NPASS Natural Product

Natural Product: NPC3049

Natural Product ID:	NPC3049
Common Name:	Glyceollin Iii
IUPAC Name:
Synonyms:
Molecular Formula:	C20H18O5
Standard InCHIKey:	MIYTVBARXCVVHZ-RYGJVYDSSA-N
Standard InCHI:	InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1
Canonical SMILES:	CC(=C)[C@H]1Oc2c(C1)cc1c(c2)OC[C@@]2([C@H]1Oc1c2ccc(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	UNPD*
NPO25267	Ardisia brevicaulis	Species	Primulaceae	Eukaryota	UNPD*
NPO25652	Clavulinopsis pulchra	Species	Clavariaceae	Eukaryota	UNPD*
NPO25841	Caulophyllum thalictroides	Species	Berberidaceae	Eukaryota	UNPD*
NPO25867	Malpighia emarginata	Species	Malpighiaceae	Eukaryota	UNPD*
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	UNPD*
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	UNPD*
NPO26530	Passiflora bryonioides	Species	Passifloraceae	Eukaryota	UNPD*
NPO26748	Leptoclinides dubius	Species	Didemnidae	Eukaryota	UNPD*
NPO26756	Karlodinium veneficum	Species	Kareniaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
MIC	4
Others	16

Activity Type	# Activity
Organism	20

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Inhibition	=	22.1	%	20666365
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Inhibition	=	10.9	%	20666365
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Inhibition	=	40	%	20666365
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	MIC	=	750	ug/ml	20666365
NPT636	Organism	Phytophthora capsici	Phytophthora capsici	MIC	=	25	ug/ml	20666365
NPT636	Organism	Phytophthora capsici	Phytophthora capsici	Inhibition	=	40.5	%	20666365
NPT636	Organism	Phytophthora capsici	Phytophthora capsici	Inhibition	=	37.5	%	20666365
NPT636	Organism	Phytophthora capsici	Phytophthora capsici	Inhibition	=	100	%	20666365
NPT636	Organism	Phytophthora capsici	Phytophthora capsici	Inhibition	=	95	%	20666365
NPT636	Organism	Phytophthora capsici	Phytophthora capsici	Inhibition	=	50	%	20666365

Showing 1 to 10 of 18 entries

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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 NPC3049 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	258
0.1-0.2	1052
0.2-0.3	2239
0.3-0.4	5951
0.4-0.5	7550
0.5-0.6	2475
0.6-0.7	4926
0.7-0.8	5079
0.8-0.85	1008
0.85-0.9	264
0.9-0.95	77
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.8696	High Similarity	NPC173660
0.8696	High Similarity	NPC477939
0.8699	High Similarity	NPC160196
0.8705	High Similarity	NPC127218
0.8705	High Similarity	NPC471388

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 NPC3049 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	823
0.2-0.3	1405
0.3-0.4	2632
0.4-0.5	2040
0.5-0.6	1104
0.6-0.7	708
0.7-0.8	182
0.8-0.85	10
0.85-0.9	6
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6993	Remote Similarity	NPD7266	Discontinued
0.6994	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4675	Approved
0.7	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4678	Approved

Showing 1 to 5 of 200 entries

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Structure

CID3049 OpenBabel06191715322D 25 29 0 0 1 0 0 0 0 0999 V2000 5.2056 3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 4.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -1.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 3.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 2.4999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3554 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -0.4844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8387 -1.4532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3821 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -2.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -1.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 1.6152 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 10 2 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 10 1 1 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 20 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11954193
ChEMBL	CHEMBL2229450
ZINC

Physicochemical Properties

Molecular Weight:	338.12
ALogP:	-0.5407
MLogP:	3.11
XLogP:	1.81
# Rotatable Bonds:	4
Polar Surface Area:	68.15
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	25

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