NPASS Natural Product

Natural Product: NPC147524

Natural Product ID:	NPC147524
Common Name:	Khusimol
IUPAC Name:
Synonyms:	Khusimol
Molecular Formula:	C15H24O
Standard InCHIKey:	OOYRHNIVDZZGQV-BHPKHCPMSA-N
Standard InCHI:	InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1
Canonical SMILES:	OC[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=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
NPO12731	Porodaedalea pini	Species	Hymenochaetaceae	Eukaryota	UNPD*
NPO14889	Vachellia farnesiana	Species	Fabaceae	Eukaryota	UNPD*
NPO19677	Cephalaria transsylvanica	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO21168	Erylus lendenfeldi	Species	Geodiidae	Eukaryota	UNPD*
NPO21741	Araucaria angustifolia	Species	Araucariaceae	Eukaryota	UNPD*
NPO22021	Teucrium spinosum	Species	Lamiaceae	Eukaryota	UNPD*
NPO22352	Lysimachia heterogenea	Species	Primulaceae	Eukaryota	UNPD*
NPO23283	Triptilion benaventei	Species	Asteraceae	Eukaryota	UNPD*
NPO23423	Phellopterus littoralis	NA	NA	NA	UNPD*
NPO23737	Allium turcomanicum	Species	Amaryllidaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1
Ki	2

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4680	Individual Protein	Vasopressin V1a receptor	Rattus norvegicus	IC50	=	125000	nM	7807119
NPT4680	Individual Protein	Vasopressin V1a receptor	Rattus norvegicus	Ki	=	41000	nM	7807119
NPT4680	Individual Protein	Vasopressin V1a receptor	Rattus norvegicus	Ki	=	53000	nM	7807119

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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 NPC147524 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	74
0.1-0.2	1503
0.2-0.3	10657
0.3-0.4	8356
0.4-0.5	4676
0.5-0.6	4026
0.6-0.7	1277
0.7-0.8	312
0.8-0.85	4
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7333	Intermediate Similarity	NPC84694
0.7333	Intermediate Similarity	NPC273410
0.7333	Intermediate Similarity	NPC1319
0.7333	Intermediate Similarity	NPC109546
0.7333	Intermediate Similarity	NPC209430

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 NPC147524 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	99
0.1-0.2	2583
0.2-0.3	4408
0.3-0.4	1428
0.4-0.5	318
0.5-0.6	225
0.6-0.7	81
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5604	Remote Similarity	NPD7637	Suspended
0.5604	Remote Similarity	NPD7515	Phase 2
0.5612	Remote Similarity	NPD5141	Approved
0.5618	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD6082	Clinical (unspecified phase)

Showing 1 to 5 of 168 entries

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Structure

External Identifiers

PubChem CID	167519
ChEMBL	CHEMBL511334
ZINC

Physicochemical Properties

Molecular Weight:	220.18
ALogP:	1.0149
MLogP:	3
XLogP:	4.468
# Rotatable Bonds:	4
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	16

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