NPASS Natural Product

Natural Product: NPC256141

Natural Product ID:	NPC256141
Common Name:	Ledebouriellol
IUPAC Name:	[(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
Synonyms:	Ledebouriellol
Molecular Formula:	C20H22O7
Standard InCHIKey:	KKDRQZCQNSHBHY-AVFOEOQDSA-N
Standard InCHI:	InChI=1S/C20H22O7/c1-5-10(2)19(24)26-16-7-12-14(27-20(16,3)4)8-15-17(18(12)23)13(22)6-11(9-21)25-15/h5-6,8,16,21,23H,7,9H2,1-4H3/b10-5-/t16-/m0/s1
Canonical SMILES:	C/C=C(C(=O)O[C@H]1Cc2c(OC1(C)C)cc1c(c2O)c(=O)cc(o1)CO)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota	TM-MC*
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota	TCMID*
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Activity	=	108.4	%	26508549
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Activity	=	102.4	%	26508549

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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 NPC256141 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	252
0.1-0.2	1007
0.2-0.3	2210
0.3-0.4	4637
0.4-0.5	7532
0.5-0.6	3911
0.6-0.7	3497
0.7-0.8	4001
0.8-0.85	2211
0.85-0.9	1348
0.9-0.95	263
0.95-1	20

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Similarity Score	Similarity Level	Natural Product ID
0.9054	High Similarity	NPC75049
0.906	High Similarity	NPC111786
0.906	High Similarity	NPC142405
0.906	High Similarity	NPC54577
0.906	High Similarity	NPC301276

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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 NPC256141 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	259
0.1-0.2	817
0.2-0.3	1673
0.3-0.4	2420
0.4-0.5	2057
0.5-0.6	1216
0.6-0.7	473
0.7-0.8	176
0.8-0.85	50
0.85-0.9	16
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7196	Intermediate Similarity	NPD7698	Approved
0.7196	Intermediate Similarity	NPD7697	Approved
0.7196	Intermediate Similarity	NPD7696	Phase 3
0.7197	Intermediate Similarity	NPD4060	Phase 1
0.7198	Intermediate Similarity	NPD4287	Approved

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Structure

CID256141 OpenBabel06191716062D 27 29 0 0 1 0 0 0 0 0999 V2000 -2.5981 3.5000 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 -1.8660 0.5000 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 -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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 3.4641 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 2.5981 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 1 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 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 5.1962 -1.0000 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 2.0000 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 5 1 0 0 0 0 2 10 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 1 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5318962
ChEMBL	CHEMBL2059291
ZINC

Physicochemical Properties

Molecular Weight:	374.14
ALogP:	0.302
MLogP:	2.89
XLogP:	1.678
# Rotatable Bonds:	10
Polar Surface Area:	102.29
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	27

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