Guyonianin H - Compound Card

Guyonianin H

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Guyonianin H

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Jatrophane Diterpene
Canonical Smiles CC(=O)O[C@H]1C(=C)C(O)[C@H]2[C@@H](OC(=O)C)[C@@H](C[C@]2(O)C(=O)[C@H](/C=C/C([C@@H]([C@H]1OC(=O)C)OC(=O)c1ccccc1)(C)C)C)OC(=O)C(C)C
InChI InChI=1S/C36H46O13/c1-18(2)33(42)48-25-17-36(44)26(29(25)46-22(6)38)27(40)20(4)28(45-21(5)37)30(47-23(7)39)32(35(8,9)16-15-19(3)31(36)41)49-34(43)24-13-11-10-12-14-24/h10-16,18-19,25-30,32,40,44H,4,17H2,1-3,5-9H3/b16-15+/t19-,25+,26-,27?,28-,29-,30-,32+,36+/m0/s1
InChIKey NCRJSVUQYOYAKL-CIXONGDTSA-N
Formula C36H46O13
HBA 13
HBD 2
MW 686.75
Rotatable Bonds 7
TPSA 189.03
LogP 3.04
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 49
Formal Charge 0
Fraction CSP3 0.56
Exact Mass 686.29
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia guyoniana Euphorbiaceae Plantae 1138347

Showing of synonyms

  • Kúsz N, Orvos P, et al. (2016). Jatrophane diterpenes from Euphorbia guyoniana are new potent inhibitors of atrial GIRK channels.. Tetrahedron, 2016, 72(37), 5724-5728. [View]
Pubchem: 132494642

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(CC=CCC2=O)CCC(=C)CC(C23)CCC3

Level: 1

Mol. Weight: 686.75 g/mol

Structure

SMILES: C1CCC(C12)CC(=C)CCCCC=CCC2=O

Level: 0

Mol. Weight: 686.75 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 686.75 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.32
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.68
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
42.71

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.49
Plasma Protein Binding
94.74
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
10.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.02
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.33
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
8.51
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
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
-83927.8
Rat (Acute)
3.87
Rat (Chronic Oral)
3.46
Fathead Minnow
120.95
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
4051.17
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.04
Log(P)
4.47
Log S
-4.31
Log(Vapor Pressure)
-162.74
Melting Point
185.23
pKa Acid
5.79
pKa Basic
-1.01
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9271
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7672
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7661
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7158
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7119
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7107
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7065

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