NPASS Natural Product

Natural Product: NPC196197

Natural Product ID:	NPC196197
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H30O3
Standard InCHIKey:	RLNDAGRLPOJRPI-ANXUHKRASA-N
Standard InCHI:	InChI=1S/C19H30O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h12-15,22H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14+,15+,17-,18-,19+/m1/s1
Canonical SMILES:	OC(=O)[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)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
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	4.5	%	12398544
NPT2	Others	Unspecified	Inhibition	=	30.5	%	12398544
NPT2	Others	Unspecified	Inhibition	=	13.3	%	12398544
NPT2	Others	Unspecified	Inhibition	=	2	%	12398544

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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 NPC196197 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	155
0.1-0.2	1853
0.2-0.3	9315
0.3-0.4	8805
0.4-0.5	4119
0.5-0.6	4079
0.6-0.7	2038
0.7-0.8	420
0.8-0.85	66
0.85-0.9	32
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC317066
0.75	Intermediate Similarity	NPC220498
0.75	Intermediate Similarity	NPC311642
0.75	Intermediate Similarity	NPC100366
0.75	Intermediate Similarity	NPC48079

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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 NPC196197 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	245
0.1-0.2	3049
0.2-0.3	3918
0.3-0.4	1232
0.4-0.5	294
0.5-0.6	244
0.6-0.7	144
0.7-0.8	15
0.8-0.85	8
0.85-0.9	11
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5833	Remote Similarity	NPD6317	Approved
0.5849	Remote Similarity	NPD8133	Approved
0.5862	Remote Similarity	NPD4748	Discontinued
0.587	Remote Similarity	NPD4518	Approved
0.5875	Remote Similarity	NPD3621	Clinical (unspecified phase)

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Structure

CID196197 OpenBabel06191715582D 22 25 0 0 1 0 0 0 0 0999 V2000 -1.5316 -0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.3265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2081 -0.5606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5317 0.8843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7658 -0.4422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8555 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2975 1.3264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0556 -1.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -0.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 2.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 4 1 6 0 0 0 12 13 1 0 0 0 0 13 16 1 6 0 0 0 14 17 1 1 0 0 0 14 18 1 0 0 0 0 15 17 1 1 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 1 1 1 0 0 0 18 2 1 6 0 0 0 18 22 1 0 0 0 0 19 9 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	3001698
ChEMBL	CHEMBL483432
ZINC

Physicochemical Properties

Molecular Weight:	306.22
ALogP:	0.2425
MLogP:	3.22
XLogP:	4.962
# Rotatable Bonds:	5
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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