NPASS Natural Product

Natural Product: NPC72915

Natural Product ID:	NPC72915
Common Name:	Canangaterpene Ii
IUPAC Name:	[(3S,3aR,6R,7S,9aR)-6-hydroxy-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecan-3-yl] benzoate
Synonyms:
Molecular Formula:	C22H30O3
Standard InCHIKey:	HDIDNZWPPAQDGI-XPMXXILHSA-N
Standard InCHI:	InChI=1S/C22H30O3/c1-20(2)13-18(25-19(24)15-7-5-4-6-8-15)22-12-10-17(23)21(3,14-22)11-9-16(20)22/h4-8,16-18,23H,9-14H2,1-3H3/t16-,17-,18+,21+,22-/m1/s1
Canonical SMILES:	O[C@@H]1CC[C@]23C[C@]1(C)CC[C@@H]3C(C[C@@H]2OC(=O)c1ccccc1)(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	Isolation Part	Collection Location	Collection Time	Reference
NPO9348	Cananga odorata	Species	Annonaceae	Eukaryota	Flower buds	Thailand		PMID[24601675]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	5

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	75.9	%	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified	IC50	=	3000	nM	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified	Inhibition	=	66.7	%	2089117
NPT2	Others	Unspecified	Inhibition	=	40.2	%	21816519
NPT2	Others	Unspecified	Inhibition	=	45.3	%	12713415
NPT2	Others	Unspecified	Activity	=	7.9	%	17875999

Showing 1 to 6 of 6 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 NPC72915 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	185
0.1-0.2	815
0.2-0.3	1478
0.3-0.4	2795
0.4-0.5	5433
0.5-0.6	9811
0.6-0.7	8912
0.7-0.8	1197
0.8-0.85	221
0.85-0.9	40
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8108	Intermediate Similarity	NPC70344
0.8108	Intermediate Similarity	NPC323001
0.8108	Intermediate Similarity	NPC326235
0.8108	Intermediate Similarity	NPC475638
0.8112	Intermediate Similarity	NPC127857

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 NPC72915 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	191
0.1-0.2	736
0.2-0.3	1221
0.3-0.4	2372
0.4-0.5	2399
0.5-0.6	1577
0.6-0.7	582
0.7-0.8	77
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6621	Remote Similarity	NPD6362	Approved
0.6622	Remote Similarity	NPD3268	Approved
0.6622	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD4380	Phase 2
0.6641	Remote Similarity	NPD3495	Discontinued

Showing 1 to 5 of 200 entries

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Structure

NPC72915 OpenBabel07101719152D 25 28 0 0 1 0 0 0 0 0999 V2000 -1.6942 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 0.9328 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 0.8660 -1.0860 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 0.1715 -0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 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 -2.9074 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5605 -0.7515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2382 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3424 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 2.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 6 0 0 0 17 21 1 6 0 0 0 17 23 1 0 0 0 0 18 22 1 6 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 3 1 1 0 0 0 22 12 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	90676283
ChEMBL	CHEMBL3262197
ZINC

Physicochemical Properties

Molecular Weight:	342.22
ALogP:	0.6445
MLogP:	3.55
XLogP:	6.616
# Rotatable Bonds:	7
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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