NPASS Natural Product

Natural Product: NPC2672

Natural Product ID:	NPC2672
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H37NO4
Standard InCHIKey:	UVYIMIFWRIPFRV-BJYPFNDOSA-N
Standard InCHI:	InChI=1S/C29H37NO4/c1-18-6-5-7-25-28(18,3)14-12-19(2)29(25,4)17-22-26(33)23(16-24(32)27(22)34)30-15-13-20-8-10-21(31)11-9-20/h6,8-11,16,19,25,30-31,34H,5,7,12-15,17H2,1-4H3/t19-,25+,28-,29+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)CCNC1=CC(=O)C(=C(C1=O)C[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C)C)O
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
NPO13603	Dactylospongia metachromia	Species	Thorectidae	Eukaryota				PMID[24479418]

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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
NPT1864	Cell Line	L5178Y	Mus musculus	IC50	=	1700	nM	24507920

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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 NPC2672 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	138
0.1-0.2	877
0.2-0.3	2369
0.3-0.4	6327
0.4-0.5	7459
0.5-0.6	11930
0.6-0.7	1731
0.7-0.8	57
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6742	Remote Similarity	NPC291305
0.6744	Remote Similarity	NPC328649
0.6748	Remote Similarity	NPC246412
0.6748	Remote Similarity	NPC478164
0.675	Remote Similarity	NPC230811

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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 NPC2672 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	535
0.2-0.3	848
0.3-0.4	1372
0.4-0.5	3057
0.5-0.6	2567
0.6-0.7	612
0.7-0.8	35
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
0.6467	Remote Similarity	NPD316	Approved
0.6474	Remote Similarity	NPD5736	Approved
0.6474	Remote Similarity	NPD5609	Approved
0.6474	Remote Similarity	NPD5608	Approved
0.6478	Remote Similarity	NPD826	Approved

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Structure

NPC2672 OpenBabel07101718232D 34 37 0 0 1 0 0 0 0 0999 V2000 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 2 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 1 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 32 2 0 0 0 0 25 28 1 1 0 0 0 25 29 1 0 0 0 0 26 33 2 0 0 0 0 27 34 1 0 0 0 0 28 3 1 6 0 0 0 29 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3109398
ZINC

Physicochemical Properties

Molecular Weight:	463.27
ALogP:	1.2288
MLogP:	4.1
XLogP:	8.161
# Rotatable Bonds:	12
Polar Surface Area:	86.63
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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