Acacic acid lactone - Compound Card

Acacic acid lactone

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Acacic acid lactone

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]31C[C@H](OC3=O)C(C2)(C)C
InChI InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(32)30(18)16-23(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30+/m0/s1
InChIKey GVUMSYCSEREXHD-BHUKMDKLSA-N
Formula C30H46O4
HBA 4
HBD 2
MW 470.69
Rotatable Bonds 0
TPSA 66.76
LogP 5.66
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 470.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Albizia coriaria Leguminosae/Fabaceae Plantae 2708711

Showing of synonyms

  • Byamukama R, Barbara G, et al. (2015). Bioactive compounds in the stem bark of Albizia coriaria (Welw. ex Oliver).. International Journal of Biological and Chemical Sciences,2015,9(2),1013-1024. [View] [PubMed]
Pubchem: 6712546
Nmrshiftdb2: 70004619

No compound-protein relationship available.

Structure

SMILES: O=C1OC(C2)CCC(C123)C=4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 470.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.84
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.68
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.04

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.44
Plasma Protein Binding
83.32
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.1
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.4
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.01
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.01
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-184.7
Rat (Acute)
2.5
Rat (Chronic Oral)
1.41
Fathead Minnow
3.86
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
490.77
Hydration Free Energy
-2.97
Log(D) at pH=7.4
5.74
Log(P)
5.68
Log S
-6.11
Log(Vapor Pressure)
-8.91
Melting Point
266.48
pKa Acid
9.86
pKa Basic
6.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7554
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7554
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7523
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7523
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7468
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7468
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.7405
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.7405
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7273
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7273
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7160
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7160

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