NPASS Natural Product

Natural Product: NPC318036

Natural Product ID:	NPC318036
Common Name:	(1S,3Ar,3A1S,4S,6S,6As,9Ar)-1-Isocyano-1,4-Dimethyl-6-(2-Methylallyl)-7-Methylenedodecahydro-1H-Phenalene
IUPAC Name:	(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
Synonyms:	7-Isocyano-11(20)-15(16)-amphilectadiene
Molecular Formula:	C21H31N
Standard InCHIKey:	IHQUZDWCMMAOFI-YMJVXHRNSA-N
Standard InCHI:	InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h15-20H,1,3,7-12H2,2,4-5H3/t15-,16+,17+,18+,19-,20+,21-/m0/s1
Canonical SMILES:	[C-]#[N+][C@@]1(C)CC[C@H]2[C@@H]3[C@H]1CCC(=C)[C@H]3[C@@H](C[C@@H]2C)CC(=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
NPO30154	Pseudaxinella flava	NA	NA	NA				PMID[21985105]

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Biological Activity

Activity Type	# Activity
GI50	1
IC50	3

Activity Type	# Activity
Cell Line	1
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10000	nM	22153874
NPT2	Others	Unspecified		IC50	=	1720	nM	22153874
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	7000	nM	21985105

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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 NPC318036 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	114
0.1-0.2	4038
0.2-0.3	17230
0.3-0.4	7317
0.4-0.5	1942
0.5-0.6	187
0.6-0.7	40
0.7-0.8	15
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC473728
0.5679	Remote Similarity	NPC257962
0.5679	Remote Similarity	NPC90150
0.5714	Remote Similarity	NPC56107
0.5714	Remote Similarity	NPC474596

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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 NPC318036 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	2301
0.2-0.3	4944
0.3-0.4	1488
0.4-0.5	273
0.5-0.6	19
0.6-0.7	6
0.7-0.8	0
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
0.5811	Remote Similarity	NPD6939	Phase 2
0.5811	Remote Similarity	NPD6938	Clinical (unspecified phase)
0.625	Remote Similarity	NPD1799	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD873	Approved
0.6316	Remote Similarity	NPD871	Approved

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Structure

CID318036 OpenBabel06191716142D 22 24 0 0 1 0 0 0 0 0999 V2000 -2.4990 3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -1.2980 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -1.6596 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 1.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 1.4462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8391 1.4363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8278 0.4836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0004 -0.9732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8447 0.4733 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 0.8422 -1.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6799 -1.9076 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 5 21 1 0 0 0 0 6 22 3 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 15 4 1 6 0 0 0 15 17 1 0 0 0 0 16 11 1 6 0 0 0 16 19 1 0 0 0 0 17 9 1 1 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 6 0 0 0 19 14 1 1 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 6 -1 22 1 M END $$$$

External Identifiers

PubChem CID	21778273
ChEMBL	CHEMBL1911851
ZINC

Physicochemical Properties

Molecular Weight:	297.25
ALogP:	0.6392
MLogP:	3.66
XLogP:	6.091
# Rotatable Bonds:	5
Polar Surface Area:	4.36
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	22

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