2alpha,18,19-ent-trachylobantriol - Compound Card

2alpha,18,19-ent-trachylobantriol

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2alpha,18,19-ent-trachylobantriol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Ent-Trachylobane Diterpene
Canonical Smiles OCC1(CO)C[C@@H](O)C[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H]2[C@H](C1)[C@@]2(C3)C)C
InChI InChI=1S/C20H32O3/c1-17-6-12(23)7-20(10-21,11-22)15(17)3-4-19-8-14-13(5-16(17)19)18(14,2)9-19/h12-16,21-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18+,19-/m0/s1
InChIKey CUMUGEMLYYDSSL-OFQPSVLSSA-N
Formula C20H32O3
HBA 3
HBD 3
MW 320.47
Rotatable Bonds 2
TPSA 60.69
LogP 2.58
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 320.24
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Psiadia punctulata Asteraceae Plantae 72969

Showing of synonyms

  • Juma BF, Midiwo JO, et al. (2006). Three ent-trachylobane diterpenes from the leaf exudates of Psiadia punctulata. Phytochemistry,2006,67(13),1322-1325. [View] [PubMed]

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 320.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.58
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.42
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.05
Plasma Protein Binding
67.29
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
15.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.65
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.01
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.44
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
-3.04
Rat (Acute)
2.1
Rat (Chronic Oral)
2.38
Fathead Minnow
3.77
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
382.78
Hydration Free Energy
-4.9
Log(D) at pH=7.4
2.94
Log(P)
2.63
Log S
-3.68
Log(Vapor Pressure)
-8.06
Melting Point
232.06
pKa Acid
9.76
pKa Basic
9.01
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.8224
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.8224
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7980
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7980
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7892
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7892
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7721
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7721
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7543
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7543
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7538
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7538
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7528
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7528
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7496
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7496
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7130
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7130
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7128
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7128
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7040
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7040

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