Trachyloban-2beta,6beta,19-triol - Compound Card

Trachyloban-2beta,6beta,19-triol

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Trachyloban-2beta,6beta,19-triol

Structure
Zoomed Structure
  • Family: Plantae - Compositae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OC[C@]1(C)CC(O)C[C@@]2([C@@H]1CC[C@@]13[C@H]2CC2C(C1)[C@]2(C3)C)C
InChI InChI=1S/C20H32O2/c1-17(11-21)7-12(22)8-18(2)15(17)4-5-20-9-14-13(6-16(18)20)19(14,3)10-20/h12-16,21-22H,4-11H2,1-3H3/t12?,13?,14?,15-,16+,17+,18-,19+,20-/m1/s1
InChIKey CZPLYCJMZFSQCK-WOBAVJGRSA-N
Formula C20H32O2
HBA 2
HBD 2
MW 304.47
Rotatable Bonds 1
TPSA 40.46
LogP 3.61
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 304.24
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Psiadia punctulata Compositae Plantae 72969

Showing of synonyms

  • Midiwo JO, Owuor FA, et al. (1997). Diterpenes from the leaf exudate of Psiadia punctulata.. Phytochemistry,1997,45(1),117-120. [View] [PubMed]

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 304.47 g/mol

Antimalarial

Absorption

Caco-2 (logPapp)
-4.55
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.25
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.83

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.08
Plasma Protein Binding
61.8
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
19.95
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.52
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.11
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.89
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
-1.42
Rat (Acute)
1.85
Rat (Chronic Oral)
1.9
Fathead Minnow
3.83
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
358.42
Hydration Free Energy
-3.5
Log(D) at pH=7.4
4.02
Log(P)
3.7
Log S
-4.34
Log(Vapor Pressure)
-6.73
Melting Point
224.75
pKa Acid
10.69
pKa Basic
9.64
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.9131
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.9131
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8456
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8456
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7430
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7430
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7386
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7386
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7249
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7249
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7010
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7010

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