NPASS Natural Product

Natural Product: NPC325098

Natural Product ID:	NPC325098
Common Name:	n.a.
IUPAC Name:
Synonyms:	12-Epoxyobtusallene Iv
Molecular Formula:	C15H19Br2ClO3
Standard InCHIKey:	KKVLDYZJUNUWNP-WBMUAMOFSA-N
Standard InCHI:	InChI=1S/C15H19Br2ClO3/c1-8-15-14(21-15)6-10(17)12-7-11(18)13(20-12)5-9(19-8)3-2-4-16/h3-4,8-15H,5-7H2,1H3/t2?,8-,9-,10-,11+,12-,13+,14+,15+/m0/s1
Canonical SMILES:	BrC=C=C[C@@H]1O[C@@H](C)[C@H]2O[C@@H]2C[C@@H]([C@H]2O[C@H](C1)[C@H](Cl)C2)Br
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30005	Laurencia marilzae	Species	Rhodomelaceae	Eukaryota		Paraíso Floral, Tenerife, Canary Islands		PMID[21338119]
NPO30005	Laurencia marilzae	Species	Rhodomelaceae	Eukaryota				PMID[21338119]

Biological Activity

Activity Type	# Activity
GI50	6

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	GI50	>	10	ug/ml	21338119
NPT1723	Cell Line	HBL-100	Homo sapiens	GI50	>	10	ug/ml	21338119
NPT165	Cell Line	HeLa	Homo sapiens	GI50	>	10	ug/ml	21338119
NPT1577	Cell Line	SW1573	Homo sapiens	GI50	>	10	ug/ml	21338119
NPT396	Cell Line	T47D	Homo sapiens	GI50	>	10	ug/ml	21338119
NPT1183	Cell Line	WiDr	Homo sapiens	GI50	>	10	ug/ml	21338119

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 NPC325098 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	101
0.1-0.2	3504
0.2-0.3	14937
0.3-0.4	9945
0.4-0.5	2282
0.5-0.6	106
0.6-0.7	8
0.7-0.8	5
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8028	Intermediate Similarity	NPC477431
0.7901	Intermediate Similarity	NPC477428
0.7632	Intermediate Similarity	NPC52781
0.7534	Intermediate Similarity	NPC473294
0.7534	Intermediate Similarity	NPC471472
0.7333	Intermediate Similarity	NPC477423
0.6795	Remote Similarity	NPC473306
0.642	Remote Similarity	NPC477422
0.6341	Remote Similarity	NPC477421
0.6329	Remote Similarity	NPC316572
0.625	Remote Similarity	NPC477429
0.625	Remote Similarity	NPC323677
0.6049	Remote Similarity	NPC473453
0.6047	Remote Similarity	NPC473947
0.5909	Remote Similarity	NPC5361
0.5897	Remote Similarity	NPC471460
0.5897	Remote Similarity	NPC271000
0.5714	Remote Similarity	NPC30915
0.5658	Remote Similarity	NPC41180
0.5658	Remote Similarity	NPC152438
0.5652	Remote Similarity	NPC470175
0.5625	Remote Similarity	NPC250836
0.561	Remote Similarity	NPC301725

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC325098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	118
0.1-0.2	4892
0.2-0.3	3423
0.3-0.4	676
0.4-0.5	50
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

CID325098 OpenBabel06191716182D 21 23 0 0 1 0 0 0 0 0999 V2000 -0.5013 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -4.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -4.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -4.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 0.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -1.8888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9085 -3.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8983 0.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4850 -1.8686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6541 -0.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6541 -2.3483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9989 -0.0476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4582 -0.8888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2329 -5.8685 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 1.1352 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -2.3686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -2.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -1.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 1 1 1 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 3 1 6 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 6 0 0 0 11 13 1 0 0 0 0 11 18 1 1 0 0 0 12 7 1 6 0 0 0 12 20 1 0 0 0 0 13 5 1 1 0 0 0 13 20 1 0 0 0 0 14 6 1 6 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	52936647
ChEMBL	CHEMBL1765721
ZINC

Physicochemical Properties

Molecular Weight:	439.94
ALogP:	1.0964
MLogP:	2.45
XLogP:	5.324
# Rotatable Bonds:	5
Polar Surface Area:	30.99
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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