NPASS Natural Product

Natural Product: NPC205934

Natural Product ID:	NPC205934
Common Name:	Mahanimbine
IUPAC Name:	3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
Synonyms:	Mahanimbine; Rel-(+)-Mahanimbine
Molecular Formula:	C23H25NO
Standard InCHIKey:	HTNVFUBCWIYPJN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3
Canonical SMILES:	CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cccc2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota		TCMID*
NPO17480	Murraya siamensis	Species	Rutaceae	Eukaryota		PMID[10757740]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota		TCMID*
NPO2715.1	Murraya paniculata var. exotica	Varieties	Rutaceae	Eukaryota		TCMID*
NPO3118	Murraya euchrestifolia	Species	Rutaceae	Eukaryota		TCMID*
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	Sri Lankan	PMID[23376010]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota		TCMID*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
IC50	1
Others	11
Potency	6

Activity Type	# Activity
Individual Protein	7
Others	10
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	35.1	%	23376010
NPT2	Others	Unspecified		Activity	=	34.4	%	23376010
NPT2	Others	Unspecified		Activity	=	68.7	%	23376010
NPT2	Others	Unspecified		Activity	=	94.3	%	23376010
NPT2	Others	Unspecified		IC50	=	1400	nM	23376010
NPT2	Others	Unspecified		Inhibition	=	63.9	%	23376010
NPT2	Others	Unspecified		Inhibition	=	43.3	%	23376010
NPT2	Others	Unspecified		Potency		6513.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3662.6	nM	PubChem BioAssay data set

Showing 1 to 10 of 18 entries

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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 NPC205934 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	529
0.1-0.2	2594
0.2-0.3	9907
0.3-0.4	3337
0.4-0.5	10838
0.5-0.6	2287
0.6-0.7	1070
0.7-0.8	253
0.8-0.85	45
0.85-0.9	13
0.9-0.95	7
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.7269	Intermediate Similarity	NPC133609
0.7273	Intermediate Similarity	NPC476287
0.7277	Intermediate Similarity	NPC78609
0.7277	Intermediate Similarity	NPC315957
0.7282	Intermediate Similarity	NPC476465

Showing 1 to 5 of 200 entries

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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 NPC205934 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	364
0.1-0.2	741
0.2-0.3	960
0.3-0.4	1141
0.4-0.5	2755
0.5-0.6	2231
0.6-0.7	830
0.7-0.8	132
0.8-0.85	7
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
0.6862	Remote Similarity	NPD5450	Discontinued
0.6862	Remote Similarity	NPD7803	Approved
0.6865	Remote Similarity	NPD4463	Approved
0.6865	Remote Similarity	NPD4462	Approved
0.6869	Remote Similarity	NPD5522	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID205934 OpenBabel06191715592D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.5044 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3317 -0.0008 0.0000 N 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 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 15 2 0 0 0 0 9 17 2 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	167963
ChEMBL	CHEMBL495873
ZINC

Physicochemical Properties

Molecular Weight:	331.19
ALogP:	2.7573
MLogP:	3.77
XLogP:	6.132
# Rotatable Bonds:	7
Polar Surface Area:	25.02
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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