NPASS Natural Product

Natural Product: NPC212905

Natural Product ID:	NPC212905
Common Name:	Diisocyanoadociane
IUPAC Name:	(2R,3R,3aS,5aS,6S,8aR,9S,10aS,10bS,10cS)-3,6-diisocyano-2,3,6,9-tetramethyl-1,2,3a,4,5,5a,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene
Synonyms:	Diisocyanoadociane
Molecular Formula:	C22H32N2
Standard InCHIKey:	XLVAONKBFLGZSE-OXEUSEQRSA-N
Standard InCHI:	InChI=1S/C22H32N2/c1-13-11-15-12-14(2)22(4,24-6)18-8-7-17-20(19(15)18)16(13)9-10-21(17,3)23-5/h13-20H,7-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1
Canonical SMILES:	[C-]#[N+][C@@]1(C)CC[C@H]2[C@@H]3[C@@H]1CC[C@H]1[C@H]3[C@@H](C[C@@H]2C)C[C@H]([C@@]1(C)[N+]#[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
NPO30160	Cymbastela hooperi	Species	Axinellidae	Eukaryota				PMID[8759172]
NPO30160	Cymbastela hooperi	Species	Axinellidae	Eukaryota				PMID[19299148]

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Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	1
Organism	5
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50	=	1100		DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Ratio IC50	=	1000		25988621
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	GI	=	98.3	%	18177012
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0043	ug/ml	23227781
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0047	ug/ml	23046382
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14.48	nM	23398362
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14.48	nM	10579870
NPT91	Cell Line	KB	Homo sapiens	IC50	=	4.7	ug/ml	23268606

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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 NPC212905 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	245
0.1-0.2	14726
0.2-0.3	11553
0.3-0.4	3827
0.4-0.5	448
0.5-0.6	60
0.6-0.7	20
0.7-0.8	5
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC474420
0.5606	Remote Similarity	NPC474455
0.5606	Remote Similarity	NPC474454
0.5616	Remote Similarity	NPC110615
0.5616	Remote Similarity	NPC21773

Showing 1 to 5 of 46 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 NPC212905 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	4649
0.2-0.3	3702
0.3-0.4	533
0.4-0.5	72
0.5-0.6	21
0.6-0.7	4
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
0.566	Remote Similarity	NPD635	Phase 3
0.566	Remote Similarity	NPD636	Phase 3
0.5667	Remote Similarity	NPD4834	Discontinued
0.5738	Remote Similarity	NPD3721	Approved
0.5738	Remote Similarity	NPD3722	Approved

Showing 1 to 5 of 12 entries

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Structure

NPC212905 OpenBabel07101718192D 24 27 0 0 1 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -2.7909 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -3.5441 -1.0394 0.0000 C 0 5 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2395 1.2930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 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 2 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 0.7366 -1.2272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2971 0.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3601 -2.0090 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9206 -0.2575 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 3 0 0 0 0 6 24 3 0 0 0 0 7 8 1 0 0 0 0 7 17 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 14 1 0 0 0 0 12 15 1 0 0 0 0 13 1 1 6 0 0 0 13 16 1 0 0 0 0 14 22 1 6 0 0 0 15 11 1 6 0 0 0 15 19 1 0 0 0 0 16 9 1 1 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 6 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M CHG 4 5 -1 6 -1 23 1 24 1 M END $$$$

External Identifiers

PubChem CID	194103
ChEMBL	CHEMBL353048
ZINC

Physicochemical Properties

Molecular Weight:	324.26
ALogP:	-2.4576
MLogP:	3.66
XLogP:	4.885
# Rotatable Bonds:	4
Polar Surface Area:	8.72
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	24

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