NPASS Natural Product

Natural Product: NPC88983

Natural Product ID:	NPC88983
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H24O5
Standard InCHIKey:	ZZNMWGVMOBOREI-VQTJNVASSA-N
Standard InCHI:	InChI=1S/C25H24O5/c1-24(2)12-10-15-21(29-24)16-11-13-25(3,4)30-23(16)17-18(26)19(27)20(28-22(15)17)14-8-6-5-7-9-14/h5-13,19-20,27H,1-4H3/t19-,20+/m0/s1
Canonical SMILES:	O[C@@H]1[C@H](Oc2c(C1=O)c1OC(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	=	20	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 NPC88983 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	276
0.1-0.2	1064
0.2-0.3	2201
0.3-0.4	5230
0.4-0.5	7603
0.5-0.6	3512
0.6-0.7	4259
0.7-0.8	3685
0.8-0.85	1783
0.85-0.9	1062
0.9-0.95	203
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.9007	High Similarity	NPC132592
0.9007	High Similarity	NPC470460
0.9013	High Similarity	NPC472421
0.9013	High Similarity	NPC29777
0.9013	High Similarity	NPC471115

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 NPC88983 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	285
0.1-0.2	828
0.2-0.3	1524
0.3-0.4	2554
0.4-0.5	2138
0.5-0.6	1166
0.6-0.7	459
0.7-0.8	161
0.8-0.85	23
0.85-0.9	19
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7032	Intermediate Similarity	NPD3266	Approved
0.7032	Intermediate Similarity	NPD3267	Approved
0.7035	Intermediate Similarity	NPD4288	Approved
0.7037	Intermediate Similarity	NPD8285	Discontinued
0.7044	Intermediate Similarity	NPD4307	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID88983 OpenBabel06191715422D 30 34 0 0 1 0 0 0 0 0999 V2000 -1.9909 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 3.4641 -4.0000 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 -0.0000 -4.0000 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 -0.8660 -4.5000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 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 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -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 14 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 14 1 1 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15426600
ChEMBL	CHEMBL464952
ZINC

Physicochemical Properties

Molecular Weight:	404.16
ALogP:	0.7299
MLogP:	3.66
XLogP:	4.958
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

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