NPASS Natural Product

Natural Product: NPC108937

Natural Product ID:	NPC108937
Common Name:	Mammea A/Ac Cyclo F
IUPAC Name:	(8S)-6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
Synonyms:
Molecular Formula:	C24H24O6
Standard InCHIKey:	OBYOQQBVJXSKIF-KRWDZBQOSA-N
Standard InCHI:	InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)19-14(13-9-6-5-7-10-13)12-18(26)30-22(19)15-11-17(24(2,3)28)29-23(15)20/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3/t17-/m0/s1
Canonical SMILES:	CCCC(=O)c1c(O)c2c(cc(=O)oc2c2c1O[C@@H](C2)C(O)(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
NPO27228	Calophyllum dispar	Species	Calophyllaceae	Eukaryota				PMID[11374944]

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Biological Activity

Activity Type	# Activity
ED50	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
NPT91	Cell Line	KB	Homo sapiens	ED50	=	6	ug/ml	21958738

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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 NPC108937 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	243
0.1-0.2	1046
0.2-0.3	2096
0.3-0.4	4573
0.4-0.5	7780
0.5-0.6	3787
0.6-0.7	3459
0.7-0.8	4226
0.8-0.85	2259
0.85-0.9	1177
0.9-0.95	227
0.95-1	16

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Similarity Score	Similarity Level	Natural Product ID
0.9026	High Similarity	NPC112701
0.9026	High Similarity	NPC326592
0.9026	High Similarity	NPC100134
0.9026	High Similarity	NPC88983
0.9032	High Similarity	NPC470625

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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 NPC108937 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	782
0.2-0.3	1526
0.3-0.4	2407
0.4-0.5	2154
0.5-0.6	1290
0.6-0.7	499
0.7-0.8	172
0.8-0.85	47
0.85-0.9	19
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7205	Intermediate Similarity	NPD5406	Approved
0.7205	Intermediate Similarity	NPD5408	Approved
0.7207	Intermediate Similarity	NPD7685	Pre-registration
0.7226	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD6273	Approved

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Structure

NPC108937 OpenBabel07101719252D 30 33 0 0 1 0 0 0 0 0999 V2000 -0.7810 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 4.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 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 1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 25 2 0 0 0 0 17 24 1 6 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584740
ChEMBL	CHEMBL478710
ZINC

Physicochemical Properties

Molecular Weight:	408.16
ALogP:	-0.8599
MLogP:	3.44
XLogP:	5.113
# Rotatable Bonds:	10
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	30

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