NPASS Natural Product

Natural Product: NPC141368

Natural Product ID:	NPC141368
Common Name:	Hemigossypol
IUPAC Name:	2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Synonyms:
Molecular Formula:	C15H16O4
Standard InCHIKey:	WWHRTLINNBKCGL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
Canonical SMILES:	O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(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	Reference
NPO1084	Hemerocallis minor	Species	Asphodelaceae	Eukaryota	HerDing*
NPO1084	Hemerocallis minor	Species	Asphodelaceae	Eukaryota	TCMID*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	HerDing*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	TCMID*
NPO27806	Gossypium hirsutum	Species	Malvaceae	Eukaryota	HerDing*
NPO27806	Gossypium hirsutum	Species	Malvaceae	Eukaryota	TCMID*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
ED50	1
Others	1

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	LD100	=	0.077	nM	12428953
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	ED50	=	21.38	nM	12428953

Showing 1 to 2 of 2 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 NPC141368 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	229
0.1-0.2	1124
0.2-0.3	2105
0.3-0.4	5379
0.4-0.5	8312
0.5-0.6	3148
0.6-0.7	6376
0.7-0.8	3956
0.8-0.85	229
0.85-0.9	27
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8071	Intermediate Similarity	NPC34414
0.8077	Intermediate Similarity	NPC47623
0.8085	Intermediate Similarity	NPC469526
0.8085	Intermediate Similarity	NPC471851
0.8085	Intermediate Similarity	NPC34070

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 NPC141368 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	934
0.2-0.3	1416
0.3-0.4	2701
0.4-0.5	2188
0.5-0.6	1141
0.6-0.7	463
0.7-0.8	59
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6592	Remote Similarity	NPD8434	Phase 2
0.66	Remote Similarity	NPD1203	Approved
0.6601	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD642	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	115300
ChEMBL	CHEMBL2271696
ZINC

Physicochemical Properties

Molecular Weight:	260.10
ALogP:	-0.3584
MLogP:	2.67
XLogP:	3.171
# Rotatable Bonds:	8
Polar Surface Area:	77.76
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	19

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