2alpha,3alpha-di-O-carbonyl-2alpha,3alpha-dihydroxytaraxer-14-en-28-oicacid - Compound Card

2alpha,3alpha-di-O-carbonyl-2alpha,3alpha-dihydroxytaraxer-14-en-28-oicacid

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2alpha,3alpha-di-O-carbonyl-2alpha,3alpha-dihydroxytaraxer-14-en-28-oicacid

Structure
Zoomed Structure
  • Family: Plantae - Lauraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O=CO[C@@H]1C[C@@]2(C)C(C([C@@H]1OC=O)(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C
InChI InChI=1S/C32H48O6/c1-27(2)14-15-32(26(35)36)13-10-22-29(5)11-8-21-28(3,4)25(38-19-34)20(37-18-33)16-31(21,7)23(29)9-12-30(22,6)24(32)17-27/h10,18-21,23-25H,8-9,11-17H2,1-7H3,(H,35,36)/t20-,21?,23?,24?,25-,29+,30-,31+,32-/m1/s1
InChIKey VFZBZHOYNYUYAQ-YWBKLCGASA-N
Formula C32H48O6
HBA 5
HBD 1
MW 528.73
Rotatable Bonds 5
TPSA 89.9
LogP 6.57
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 528.35
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Hypodaphnis zenkeri Lauraceae Plantae 121077

Showing of synonyms

  • Momo IJ, Dufat TH, et al. (2013). New triterpenoids from the stem bark of Hypodaphnis zenkeri.. Natural product research,2013, 27(2), 137-145. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5

Level: 0

Mol. Weight: 528.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.42
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.77
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.15

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.15
Plasma Protein Binding
91.82
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
Non-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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
0.97
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.39
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.39
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.43
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
-812.64
Rat (Acute)
2.18
Rat (Chronic Oral)
2.39
Fathead Minnow
4.87
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
473.07
Hydration Free Energy
-2.81
Log(D) at pH=7.4
3.71
Log(P)
6.8
Log S
-6.86
Log(Vapor Pressure)
-9.22
Melting Point
246.73
pKa Acid
5.64
pKa Basic
6.94

No predicted protein targets found for this compound.

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