NPASS Natural Product

Natural Product: NPC52576

Natural Product ID:	NPC52576
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H24O4
Standard InCHIKey:	CDAWECAKOUKTMT-IBGZPJMESA-N
Standard InCHI:	InChI=1S/C25H24O4/c1-24(2)12-10-16-21(28-24)17-11-13-25(3,4)29-23(17)20-18(26)14-19(27-22(16)20)15-8-6-5-7-9-15/h5-13,19H,14H2,1-4H3/t19-/m0/s1
Canonical SMILES:	O=C1C[C@H](Oc2c1c1OC(C)(C)C=Cc1c1c2C=CC(O1)(C)C)c1ccccc1
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
NPO10386	Mundulea chapelieri	Species	Fabaceae	Eukaryota	bark	an elevation of 850 m (17�17�25�?'S; 48�40�30�?� E), Toamasina, Madagascar	2002-JAN	PMID[15043430]
NPO14197	Patrinia scabra	Species	Caprifoliaceae	Eukaryota				UNPD*
NPO14502	Pogonolepis muelleriana	Species	Asteraceae	Eukaryota				UNPD*
NPO9663	Artemisia igniaria	Species	Asteraceae	Eukaryota				UNPD*

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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
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	33	ug/ml	15043430

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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 NPC52576 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	304
0.1-0.2	1225
0.2-0.3	2372
0.3-0.4	6374
0.4-0.5	7106
0.5-0.6	2950
0.6-0.7	4982
0.7-0.8	3398
0.8-0.85	1329
0.85-0.9	623
0.9-0.95	217
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.9014	High Similarity	NPC118840
0.9014	High Similarity	NPC3188
0.9021	High Similarity	NPC471621
0.9021	High Similarity	NPC166138
0.9021	High Similarity	NPC18585

Showing 1 to 5 of 200 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 NPC52576 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	934
0.2-0.3	1345
0.3-0.4	2574
0.4-0.5	2163
0.5-0.6	1225
0.6-0.7	438
0.7-0.8	130
0.8-0.85	32
0.85-0.9	11
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6879	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD5406	Approved
0.6879	Remote Similarity	NPD5404	Approved
0.6882	Remote Similarity	NPD7199	Phase 2
0.6897	Remote Similarity	NPD9545	Approved

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Structure

CID52576 OpenBabel06191715392D 29 33 0 0 1 0 0 0 0 0999 V2000 3.3052 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 3.4641 -3.0000 0.0000 C 0 0 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 0.8660 -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 3.4641 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 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 15 1 1 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10068857
ChEMBL	CHEMBL453156
ZINC

Physicochemical Properties

Molecular Weight:	388.17
ALogP:	1.3821
MLogP:	3.77
XLogP:	5.293
# Rotatable Bonds:	5
Polar Surface Area:	44.76
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	29

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