NPASS Natural Product

Natural Product: NPC11130

Natural Product ID:	NPC11130
Common Name:	Cassipourol
IUPAC Name:	(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-en-1-ol
Synonyms:	Cassipourol
Molecular Formula:	C20H38O
Standard InCHIKey:	UDNYCQANCWSNDB-MBNCDAFSSA-N
Standard InCHI:	InChI=1S/C20H38O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h13,16,18-19,21H,6-12,14-15H2,1-5H3/b17-13+/t16?,18-,19-/m0/s1
Canonical SMILES:	OC/C=C(/CCCC(CC[C@H]1[C@@H](C)CCCC1(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	Isolation Part	Collection Location	Collection Time	Reference
NPO25743	Cassipourea madagascariensis	Species	Rhizophoraceae	Eukaryota		Madagascar rainforest		PMID[16499334]
NPO26770	Pteris multifida	Species	Pteridaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	2.4	ug/ml	16499334

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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 NPC11130 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	67
0.1-0.2	1104
0.2-0.3	8185
0.3-0.4	10503
0.4-0.5	6082
0.5-0.6	3642
0.6-0.7	1144
0.7-0.8	148
0.8-0.85	9
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6933	Remote Similarity	NPC209944
0.6944	Remote Similarity	NPC304309
0.6944	Remote Similarity	NPC477923
0.6944	Remote Similarity	NPC471723
0.6944	Remote Similarity	NPC288035

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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 NPC11130 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	92
0.1-0.2	1729
0.2-0.3	4629
0.3-0.4	1998
0.4-0.5	478
0.5-0.6	176
0.6-0.7	48
0.7-0.8	10
0.8-0.85	1
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
0.561	Remote Similarity	NPD4790	Discontinued
0.5625	Remote Similarity	NPD4271	Approved
0.5625	Remote Similarity	NPD4268	Approved
0.5632	Remote Similarity	NPD6051	Approved
0.5632	Remote Similarity	NPD4753	Phase 2

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Structure

CID11130 OpenBabel06191715342D 21 21 0 0 1 0 0 0 0 0999 V2000 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -1.7321 2.0000 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 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 3 1 6 0 0 0 18 19 1 0 0 0 0 19 12 1 6 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11500301
ChEMBL	CHEMBL482226
ZINC

Physicochemical Properties

Molecular Weight:	294.29
ALogP:	2.1834
MLogP:	3.55
XLogP:	8.585
# Rotatable Bonds:	14
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	21

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