7-beta-acetoxytrachyloban-18-oic acid - Compound Card

7-beta-acetoxytrachyloban-18-oic acid

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7-beta-acetoxytrachyloban-18-oic acid

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles CC(=O)O[C@H]1CC2[C@@](C3C41C[C@H]1C(C4)(C1C3)C)(C)CCC[C@@]2(C)C(=O)O
InChI InChI=1S/C22H32O4/c1-12(23)26-17-9-15-19(2,6-5-7-20(15,3)18(24)25)16-8-13-14-10-22(16,17)11-21(13,14)4/h13-17H,5-11H2,1-4H3,(H,24,25)/t13?,14-,15?,16?,17+,19-,20-,21?,22?/m1/s1
InChIKey GTVZKXBUEWHMES-ZINDKSTLSA-N
Formula C22H32O4
HBA 3
HBD 1
MW 360.49
Rotatable Bonds 2
TPSA 63.6
LogP 4.27
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 360.23
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Croton zambesicus Euphorbiaceae Plantae 323089
2 Croton zambesicus Euphorbiaceae Plantae 323089

Showing of synonyms

  • Ngadjui BT, Abegaz BM, et al. (2002). Diterpenoids from the stem bark of Croton zambesicus.. Phytochemistry,2002, 60(4), 345-349. [View] [PubMed]
  • Ngadjui BT, Abegaz BM, et al. (2002). Diterpenoids from the stem bark of Croton zambesicus.. Phytochemistry,2002, 60(4), 345-349. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1C2C(C3)C2CC(C134)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 360.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.84
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.72
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.38

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.41
Plasma Protein Binding
69.07
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
Non-Inhibitor

Excretion

Clearance
4.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.17
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.53
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.42
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-5.48
Rat (Acute)
2.17
Rat (Chronic Oral)
2.13
Fathead Minnow
4.0
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
410.47
Hydration Free Energy
-3.01
Log(D) at pH=7.4
2.66
Log(P)
4.44
Log S
-5.45
Log(Vapor Pressure)
-7.9
Melting Point
235.47
pKa Acid
4.32
pKa Basic
7.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7855
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 4 0.7663
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7284
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7047

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