NPASS Natural Product

Natural Product: NPC156728

Natural Product ID:	NPC156728
Common Name:	Bidebiline D
IUPAC Name:
Synonyms:	Bidebiline D
Molecular Formula:	C36H28N2O6
Standard InCHIKey:	HXKKJKCNOAUCEJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)31-27-17(11-25-35(31)43-15-41-25)7-9-37-33(27)29(21)30-22-6-4-20(40-2)14-24(22)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3
Canonical SMILES:	COc1ccc2c(c1)c1c3OCOc3cc3c1c(c2c1c2NCCc4c2c(c2c1ccc(c2)OC)c1c(c4)OCO1)NCC3
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
NPO16759	Polyalthia debilis	Species	Annonaceae	Eukaryota	Root			PMID[12762793]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	4.1	ug/ml	12762793

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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 NPC156728 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	396
0.1-0.2	1741
0.2-0.3	6820
0.3-0.4	6026
0.4-0.5	7786
0.5-0.6	6671
0.6-0.7	1015
0.7-0.8	380
0.8-0.85	43
0.85-0.9	8
0.9-0.95	0
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7463	Intermediate Similarity	NPC60295
0.7474	Intermediate Similarity	NPC324144
0.7474	Intermediate Similarity	NPC251580
0.7474	Intermediate Similarity	NPC2314
0.7474	Intermediate Similarity	NPC12424

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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 NPC156728 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	780
0.2-0.3	1026
0.3-0.4	1522
0.4-0.5	3117
0.5-0.6	1992
0.6-0.7	456
0.7-0.8	35
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.644	Remote Similarity	NPD3060	Approved
0.6444	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD3110	Approved

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Structure

CID156728 OpenBabel06191715522D 44 53 0 0 0 0 0 0 0 0999 V2000 -0.4264 4.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -3.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 3.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 2.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -3.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 2.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 3.1669 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 39 1 0 0 0 0 2 40 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 2 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 41 1 0 0 0 0 15 43 1 0 0 0 0 16 42 1 0 0 0 0 16 44 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 2 0 0 0 0 25 41 1 0 0 0 0 26 36 2 0 0 0 0 26 42 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10054040
ChEMBL	CHEMBL504625
ZINC

Physicochemical Properties

Molecular Weight:	584.19
ALogP:	-1.0154
MLogP:	4.54
XLogP:	4.472
# Rotatable Bonds:	5
Polar Surface Area:	79.44
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	10
# Heavy Atoms:	44

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