NPASS Natural Product

Natural Product: NPC218300

Natural Product ID:	NPC218300
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H22O5
Standard InCHIKey:	YRHQANFINIANSK-ZIAGYGMSSA-N
Standard InCHI:	InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1
Canonical SMILES:	C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@@H]1C)oc(=O)cc3c1ccccc1)(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
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota		Malaysia		PMID[7506311]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT112	Cell Line	MOLT-4	Homo sapiens	IC50	=	18000	nM	23558238
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	10000	nM	24079882

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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 NPC218300 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	286
0.1-0.2	1213
0.2-0.3	2296
0.3-0.4	5532
0.4-0.5	7860
0.5-0.6	3163
0.6-0.7	4797
0.7-0.8	3851
0.8-0.85	1341
0.85-0.9	466
0.9-0.95	80
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8844	High Similarity	NPC39329
0.8844	High Similarity	NPC164980
0.8844	High Similarity	NPC143896
0.8844	High Similarity	NPC75049
0.8844	High Similarity	NPC175504

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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 NPC218300 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	290
0.1-0.2	929
0.2-0.3	1405
0.3-0.4	2525
0.4-0.5	2177
0.5-0.6	1234
0.6-0.7	425
0.7-0.8	135
0.8-0.85	29
0.85-0.9	12
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6937	Remote Similarity	NPD1471	Phase 3
0.6943	Remote Similarity	NPD447	Suspended
0.6943	Remote Similarity	NPD7783	Phase 2
0.6943	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5537	Clinical (unspecified phase)

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Structure

NPC218300 OpenBabel07101718242D 30 34 0 0 1 0 0 0 0 0999 V2000 -5.1962 -2.0000 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 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.8660 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 2.5981 -1.5000 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 1.7321 -2.0000 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 1.0000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 2 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 -0.0000 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 -0.8660 -3.5000 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 -2.5981 -1.5000 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 -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 -1.7321 -2.0000 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 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 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 11 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 1 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 2 1 1 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 27 2 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	455252
ChEMBL	CHEMBL334946
ZINC

Physicochemical Properties

Molecular Weight:	402.15
ALogP:	0.86
MLogP:	3.66
XLogP:	5.593
# Rotatable Bonds:	5
Polar Surface Area:	61.83
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	30

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