NPASS Natural Product

Natural Product: NPC475797

Natural Product ID:	NPC475797
Common Name:	(2S)-4-Hydroxy-2-(2-Hydroxypropan-2-Yl)-5-(2-Methylbutanoyl)-9-Phenyl-2,3-Dihydrofuro[2,3-F]Chromen-7-One
IUPAC Name:	(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
Synonyms:
Molecular Formula:	C25H26O6
Standard InCHIKey:	NSWHDVGYGYSKPN-RUINGEJQSA-N
Standard InCHI:	InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)16-11-17(25(3,4)29)30-23(16)19-15(12-18(26)31-24(19)20)14-9-7-6-8-10-14/h6-10,12-13,17,28-29H,5,11H2,1-4H3/t13?,17-/m0/s1
Canonical SMILES:	CCC(C(=O)c1c(O)c2C[C@H](Oc2c2c1oc(=O)cc2c1ccccc1)C(O)(C)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
NPO27228	Calophyllum dispar	Species	Calophyllaceae	Eukaryota				PMID[11374944]

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Biological Activity

Activity Type	# Activity
ED50	1
GI50	1

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	GI50	=	50	%	22925447
NPT91	Cell Line	KB	Homo sapiens	ED50	=	15	ug/ml	17844994

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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 NPC475797 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	249
0.1-0.2	1025
0.2-0.3	2064
0.3-0.4	4389
0.4-0.5	7791
0.5-0.6	4026
0.6-0.7	3364
0.7-0.8	4349
0.8-0.85	2342
0.85-0.9	1070
0.9-0.95	201
0.95-1	19

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Similarity Score	Similarity Level	Natural Product ID
0.9007	High Similarity	NPC20488
0.9007	High Similarity	NPC83357
0.9007	High Similarity	NPC88964
0.9007	High Similarity	NPC195621
0.9007	High Similarity	NPC267375

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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 NPC475797 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	268
0.1-0.2	768
0.2-0.3	1530
0.3-0.4	2403
0.4-0.5	2176
0.5-0.6	1280
0.6-0.7	501
0.7-0.8	164
0.8-0.85	53
0.85-0.9	17
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7193	Intermediate Similarity	NPD5760	Phase 2
0.7193	Intermediate Similarity	NPD5761	Phase 2
0.7195	Intermediate Similarity	NPD7003	Approved
0.7196	Intermediate Similarity	NPD6778	Approved
0.7196	Intermediate Similarity	NPD6779	Approved

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Structure

NPC475797 OpenBabel07101718182D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.5981 1.5000 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 2.5685 -5.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -4.4487 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 4.3301 -2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.2079 -3.9781 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 0.0000 0.0000 C 0 0 3 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 -1.0000 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 1.2024 -4.0827 0.0000 C 0 0 1 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 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 -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 1.7024 -4.9487 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 -2.5981 -1.5000 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 1.2024 -5.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -3.1691 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 5 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 6 0 0 0 17 30 1 0 0 0 0 18 26 2 0 0 0 0 18 31 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 31 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10477322
ChEMBL	CHEMBL516283
ZINC

Physicochemical Properties

Molecular Weight:	422.17
ALogP:	-0.5999
MLogP:	3.55
XLogP:	5.406
# Rotatable Bonds:	11
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	31

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