7-epi-eudesrn-4(15)-ene-1beta, 6beta-diol - Compound Card

7-epi-eudesrn-4(15)-ene-1beta, 6beta-diol

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7-epi-eudesrn-4(15)-ene-1beta, 6beta-diol

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
Canonical Smiles C[C@H]1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@H](CC2)C(C)C)C)O
InChI InChI=1S/C15H28O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9-14,16-17H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1
InChIKey HPJQNXAZMRFIFH-ZYIYBEKCSA-N
Formula C15H28O2
HBA 2
HBD 2
MW 240.39
Rotatable Bonds 1
TPSA 40.46
LogP 2.83
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 240.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Teucrium polium Lamiaceae Plantae 1117157

Showing of synonyms

  • Kamel A. (1995). 7-Epi-eudesmanes from Teucrium polium. Journal of Natural Products, 1995, 58(3), 428-431. [View]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C12)CCCC2

Level: 0

Mol. Weight: 240.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.11
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.55

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.62
Plasma Protein Binding
52.47
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-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
13.79
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.0
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.36
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.26
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
-0.1
Rat (Acute)
1.7
Rat (Chronic Oral)
1.62
Fathead Minnow
3.37
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
321.24
Hydration Free Energy
-5.54
Log(D) at pH=7.4
2.65
Log(P)
3.58
Log S
-3.17
Log(Vapor Pressure)
-4.44
Melting Point
121.61
pKa Acid
11.89
pKa Basic
9.62
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8650
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8635
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8191
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7609
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7172
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7148
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7052
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7029

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