Multiflorenyl acetate - Compound Card

Multiflorenyl acetate

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Multiflorenyl acetate

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
InChI InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h10,22,24-26H,11-20H2,1-9H3/t22-,24-,25+,26-,29+,30+,31+,32-/m0/s1
InChIKey BBIBQROZEQEFRD-PPHTVVBXSA-N
Formula C32H52O2
HBA 2
HBD 0
MW 468.77
Rotatable Bonds 1
TPSA 26.3
LogP 8.74
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 468.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia guyoniana Euphorbiaceae Plantae 1138347

Showing of synonyms

  • Haba H, Lavaud C, et al. (2007). Diterpenoids and triterpenoids from Euphorbia guyoniana. Phytochemistry,2007,68,1255-1260. [View] [PubMed]
Pubchem: 15241055
Nmrshiftdb2: 60062702

No compound-protein relationship available.

Structure

SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5

Level: 0

Mol. Weight: 468.77 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.8
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.6
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.02
Plasma Protein Binding
90.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
7.25
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.35
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.36
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.58
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
-118.6
Rat (Acute)
1.95
Rat (Chronic Oral)
1.34
Fathead Minnow
4.05
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
457.93
Hydration Free Energy
-2.64
Log(D) at pH=7.4
7.43
Log(P)
8.69
Log S
-7.49
Log(Vapor Pressure)
-7.63
Melting Point
217.29
pKa Acid
12.68
pKa Basic
6.88
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8226
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8226
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7614
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7614
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7352
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7352
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7088
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7088

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