3alpha,18-dihydroxytrachylobane - Compound Card

3alpha,18-dihydroxytrachylobane

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3alpha,18-dihydroxytrachylobane

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]2[C@@H](C1)[C@]2(C3)C)C
InChI InChI=1S/C20H32O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-16,21-22H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18+,19-,20+/m1/s1
InChIKey PIRXBCDSMORUTK-JWPDHPQDSA-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 Croton megalocarpoides Euphorbiaceae Plantae 1704624

Showing of synonyms

  • Ndunda B, Langat MK, et al. (2016). New ent-Clerodane and Abietane Diterpenoids from the Roots of Kenyan Croton megalocarpoides Friis and M. G. Gilbert.. Planta Med,2016,82(11-12),1079-1086. [View] [PubMed]
Pubchem: 46210043

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 304.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.53
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
-2.69

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.11
Plasma Protein Binding
71.47
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
19.32
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.89
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.05
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.97
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
-2.36
Rat (Acute)
1.85
Rat (Chronic Oral)
1.91
Fathead Minnow
3.8
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
359.69
Hydration Free Energy
-3.32
Log(D) at pH=7.4
4.05
Log(P)
3.6
Log S
-4.49
Log(Vapor Pressure)
-7.19
Melting Point
213.16
pKa Acid
10.89
pKa Basic
9.53

No predicted protein targets found for this compound.

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