Trachylobane - Compound Card

Trachylobane

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Trachylobane

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC12CC34CC1C2CC4C1(C(CC3)C(C)(C)CCC1)C
InChI InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3
InChIKey JTJZAWZRQPNBLR-UHFFFAOYSA-N
Formula C20H32
HBA 0
HBD 0
MW 272.48
Rotatable Bonds 0
TPSA 0.0
LogP 5.67
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 272.25
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Croton macrostachyus Euphorbiaceae Plantae 1704622

Showing of synonyms

  • Yibralign Z, Fiseha A. (2007). Phytochemical investigation on the stem bark of Croton macrostachyus (Bisana). M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
Pubchem: 521405
Nmrshiftdb2: 60034074
CPRiL: 431100
Structure

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

Level: 0

Mol. Weight: 272.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.64
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.37
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.6
Plasma Protein Binding
14.6
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
12.08
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.21
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.13
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.67
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
3.7
Rat (Acute)
1.7
Rat (Chronic Oral)
1.41
Fathead Minnow
4.62
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
291.36
Hydration Free Energy
1.01
Log(D) at pH=7.4
5.48
Log(P)
6.56
Log S
-6.52
Log(Vapor Pressure)
-4.07
Melting Point
146.39
pKa Acid
12.88
pKa Basic
9.11
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8212
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8212
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7845
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7845
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7604
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7604
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7451
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7451
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7367
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7367

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