2beta,6alpha,18,19-ent-trachylobantetraol - Compound Card

2beta,6alpha,18,19-ent-trachylobantetraol

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2beta,6alpha,18,19-ent-trachylobantetraol

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]1[C@H](O)C[C@]13[C@@H]2C[C@H]2[C@H](C1)[C@@]2(C3)C)C
InChI InChI=1S/C20H32O4/c1-17-4-11(23)5-20(9-21,10-22)16(17)14(24)7-19-6-13-12(3-15(17)19)18(13,2)8-19/h11-16,21-24H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16+,17-,18+,19+/m0/s1
InChIKey YPPPTXCDCPVIBS-IZZHHCTQSA-N
Formula C20H32O4
HBA 4
HBD 4
MW 336.47
Rotatable Bonds 2
TPSA 80.92
LogP 1.55
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 336.23
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: 336.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.65
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.88
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.16

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.72
Plasma Protein Binding
66.63
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
8.77
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.49
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.18
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.31
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
-5.45
Rat (Acute)
2.52
Rat (Chronic Oral)
2.81
Fathead Minnow
3.66
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
393.57
Hydration Free Energy
-7.73
Log(D) at pH=7.4
1.88
Log(P)
1.76
Log S
-2.87
Log(Vapor Pressure)
-8.7
Melting Point
221.95
pKa Acid
8.29
pKa Basic
8.08
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8521
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8521
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7225
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7225
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7152
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7152

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