NPASS Natural Product

Natural Product: NPC471451

Natural Product ID:	NPC471451
Common Name:	Bombamalone B
IUPAC Name:
Synonyms:	bombamalone B
Molecular Formula:	C18H16O5
Standard InCHIKey:	VMMFPHJFSTXENR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O5/c1-8-14(19)15(20)12-11-9(17(2,3)23-16(8)11)7-10-13(12)18(4,21)5-6-22-10/h5-7,21H,1-4H3
Canonical SMILES:	O=C1C(=C2OC(c3c2c(C1=O)c1c(c3)OC=CC1(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
NPO29953	Bombax malabaricum	Species	Malvaceae	Eukaryota				PMID[17764148]

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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
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	>	10000	nM	15769157

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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 NPC471451 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	240
0.1-0.2	1114
0.2-0.3	1963
0.3-0.4	4375
0.4-0.5	8050
0.5-0.6	3535
0.6-0.7	4484
0.7-0.8	5940
0.8-0.85	1120
0.85-0.9	68
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC212697
0.8333	Intermediate Similarity	NPC234629
0.8333	Intermediate Similarity	NPC272196
0.8333	Intermediate Similarity	NPC281137
0.8333	Intermediate Similarity	NPC65504

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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 NPC471451 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	244
0.1-0.2	872
0.2-0.3	1427
0.3-0.4	2380
0.4-0.5	2177
0.5-0.6	1269
0.6-0.7	582
0.7-0.8	198
0.8-0.85	9
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7051	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3019	Approved
0.7055	Intermediate Similarity	NPD17	Approved
0.7059	Intermediate Similarity	NPD3787	Discontinued
0.7059	Intermediate Similarity	NPD8032	Phase 2

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Structure

NPC471451 OpenBabel07101718322D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.1579 -2.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2721 -3.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -2.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 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 8 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23642716
ChEMBL	CHEMBL249663
ZINC

Physicochemical Properties

Molecular Weight:	312.10
ALogP:	-0.1332
MLogP:	2.89
XLogP:	1.603
# Rotatable Bonds:	5
Polar Surface Area:	72.83
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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