Details of the Drug

General Information of Drug (ID: DMM6CJI)

Drug Name

11-keto-beta-boswellicacid

Synonyms

11-Keto-beta-boswellic acid; UNII-0S3BIF6H0Q; 11-Keto Boswellic Acid; 0S3BIF6H0Q; 17019-92-0; CHEMBL437964; 11-Oxo-beta-boswellic acid; (4R)-3alpha-hydroxy-11-oxo-urs-12-en-23-oic acid; Keto-b-boswellic acid; 3alpha-Hydroxy-11-oxours-12-en-24-oic acid; 11-Oxo-; 11-Keto-; BETA-BOSWELLIC ACID,11-KETO; A-Hydroxy-11-oxours-12-en-24-oic acid; 11-Oxo-b-boswellic acid; 11-Keto-b-boswellic acid; SCHEMBL4388405; (3alpha,4beta)-3-Hydroxy-11-oxours-12-en-23-oic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

470.7

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H46O4
IUPAC Name: (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Canonical SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C
InChI: InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
InChIKey: YIMHGPSYDOGBPI-YZCVQEKWSA-N

Cross-matching ID

PubChem CID: 9847548
CAS Number: 17019-92-0
TTD ID: D09VYW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_HUMAN	Inhibitor	[1]
Corticosteroid 11-beta-dehydrogenase 2 (HSD11B2)	TT9H85R	DHI2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08
Corticosteroid 11-beta-dehydrogenase 2 (HSD11B2)	DTT	HSD11B2	1.65E-01	-0.18	-1.16

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	11beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational a... Bioorg Med Chem. 2010 Feb 15;18(4):1507-15.