NPASS Natural Product

Natural Product: NPC476596

Natural Product ID:	NPC476596
Common Name:	Anthoptilide A
IUPAC Name:
Synonyms:
Molecular Formula:	C27H34O7
Standard InCHIKey:	LGEAXFGKCGRSHE-MQQWTTMNSA-N
Standard InCHI:	InChI=1S/C27H34O7/c1-8-15(3)25(30)34-23-10-9-14(2)11-22-19(17(5)26(31)33-22)13-20-16(4)12-21(29)24(27(20,23)7)32-18(6)28/h8,11-12,20,22-24H,9-10,13H2,1-7H3/b14-11-,15-8+/t20-,22-,23+,24-,27-/m0/s1
Canonical SMILES:	C/C=C(/C(=O)O[C@@H]1CC/C(=C[C@H]2C(=C(C)C(=O)O2)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C(=O)C=C2C)/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
NPO33618	Anthoptilum cf. kukenthali	Species	Anthoptilidae	Eukaryota		at the depth of 267 m from CSIRO RV Southern Surveyor, on the Northwest side of Port Hedland (18.16.6'S, 118.11.2� E), Western Australia		PMID[10757710]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	IC50	=	420000	nM	10757710

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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 NPC476596 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	152
0.1-0.2	869
0.2-0.3	3046
0.3-0.4	7175
0.4-0.5	9230
0.5-0.6	4894
0.6-0.7	4324
0.7-0.8	1149
0.8-0.85	41
0.85-0.9	7
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.76	Intermediate Similarity	NPC301596
0.76	Intermediate Similarity	NPC299396
0.76	Intermediate Similarity	NPC307164
0.76	Intermediate Similarity	NPC172998
0.76	Intermediate Similarity	NPC112654

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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 NPC476596 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	1451
0.2-0.3	3657
0.3-0.4	2563
0.4-0.5	837
0.5-0.6	260
0.6-0.7	178
0.7-0.8	56
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
0.616	Remote Similarity	NPD7507	Approved
0.616	Remote Similarity	NPD6336	Discontinued
0.6168	Remote Similarity	NPD4202	Approved
0.617	Remote Similarity	NPD4691	Approved
0.6174	Remote Similarity	NPD5128	Approved

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Structure

External Identifiers

PubChem CID	21775679
ChEMBL	CHEMBL496234
ZINC

Physicochemical Properties

Molecular Weight:	470.23
ALogP:	3.2458
MLogP:	3.66
XLogP:	2.63
# Rotatable Bonds:	12
Polar Surface Area:	95.97
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	34

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