Cycloart-22E-ene-3beta,25-diol - Compound Card

Cycloart-22E-ene-3beta,25-diol

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Cycloart-22E-ene-3beta,25-diol

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)/C=C/CC(O)(C)C
InChI InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8-9,20-24,31-32H,10-19H2,1-7H3/b9-8+/t20-,21-,22?,23?,24+,27-,28+,29-,30?/m1/s1
InChIKey MAAZYVBWMZJVAO-NNLNCOLESA-N
Formula C30H50O2
HBA 2
HBD 2
MW 442.73
Rotatable Bonds 4
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 Euphorbia clemente Euphorbiaceae Plantae 3990

Showing of synonyms

  • Benmerache A, Alabdul Magid A, et al. (2017). Isolation and characterisation of cytotoxic compounds from Euphorbia clementei Boiss.. Natural product research, 2017, 31(18), 2091-2098. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C1(C234)C2)CCC3C5C(CC4)CCC5

Level: 0

Mol. Weight: 442.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.48
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.15

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.62
Plasma Protein Binding
80.81
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
7.23
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.67
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.78
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.06
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
Toxic
T. Pyriformis
-69.11
Rat (Acute)
2.82
Rat (Chronic Oral)
1.86
Fathead Minnow
4.12
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
417.57
Hydration Free Energy
-2.86
Log(D) at pH=7.4
6.31
Log(P)
7.27
Log S
-6.78
Log(Vapor Pressure)
-8.08
Melting Point
233.78
pKa Acid
12.12
pKa Basic
8.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9060
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8891
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8265
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7711
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7709
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7560
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7557
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7312
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7250
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 4 0.7024
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7004

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