3beta,29-dihydroxyglutin-5-ene - Compound Card

3beta,29-dihydroxyglutin-5-ene

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3beta,29-dihydroxyglutin-5-ene

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles OC[C@]1(C)CC[C@]2(C(C1)[C@]1(C)CC[C@@]3(C([C@]1(CC2)C)CC=C1C3CC[C@@H](C1(C)C)O)C)C
InChI InChI=1S/C30H50O2/c1-25(2)20-8-10-22-28(5,21(20)9-11-24(25)32)15-17-30(7)23-18-26(3,19-31)12-13-27(23,4)14-16-29(22,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,26+,27+,28-,29+,30-/m0/s1
InChIKey LMQGCNAOWXUOEU-QLSXMBATSA-N
Formula C30H50O2
HBA 2
HBD 2
MW 442.73
Rotatable Bonds 1
TPSA 40.46
LogP 7.14
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 442.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Elaeodendron schlechteranum Celastraceae Plantae 123414

Showing of synonyms

  • Maregesi SM, Hermans N, et al. (2010). Phytochemical and biological investigations of Elaeodendron schlechteranum. Journal of Ethnopharmacology,2010,129(3),319-326. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C1=2)C3C(CC2)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 442.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.85
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.44
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.51
Plasma Protein Binding
73.65
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
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
12.21
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.57
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.54
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.99
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-59.57
Rat (Acute)
2.19
Rat (Chronic Oral)
1.34
Fathead Minnow
3.98
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
425.77
Hydration Free Energy
-3.16
Log(D) at pH=7.4
6.69
Log(P)
6.91
Log S
-6.73
Log(Vapor Pressure)
-8.31
Melting Point
272.81
pKa Acid
13.05
pKa Basic
7.9
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8807
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8807
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7337
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7337
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7118
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7118

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