2alpha,3alpha-dipropionyltaraxer-14-en-28-oicacid - Compound Card

2alpha,3alpha-dipropionyltaraxer-14-en-28-oicacid

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2alpha,3alpha-dipropionyltaraxer-14-en-28-oicacid

Structure
Zoomed Structure
  • Family: Plantae - Lauraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CCC(=O)[C@@H]1C[C@@]2(C)C(C(C1C(=O)CC)(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C
InChI InChI=1S/C36H56O4/c1-10-23(37)22-20-35(9)25(32(5,6)29(22)24(38)11-2)12-15-33(7)26-14-17-36(30(39)40)19-18-31(3,4)21-28(36)34(26,8)16-13-27(33)35/h14,22,25,27-29H,10-13,15-21H2,1-9H3,(H,39,40)/t22-,25?,27?,28?,29?,33-,34+,35-,36+/m0/s1
InChIKey LAILTSBYXMIWLB-BIOYGMSRSA-N
Formula C36H56O4
HBA 3
HBD 1
MW 552.84
Rotatable Bonds 5
TPSA 71.44
LogP 8.67
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 552.42
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: 552.84 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.4
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.78
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.67

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.58
Plasma Protein Binding
103.51
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
2.99
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.32
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.74
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.17
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
Toxic
T. Pyriformis
-1865.0
Rat (Acute)
2.31
Rat (Chronic Oral)
2.27
Fathead Minnow
8.86
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
473.39
Hydration Free Energy
-2.8
Log(D) at pH=7.4
4.86
Log(P)
7.23
Log S
-6.42
Log(Vapor Pressure)
-9.29
Melting Point
259.34
pKa Acid
6.37
pKa Basic
5.88
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7146

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