Erivanin - Compound Card

Erivanin

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Erivanin

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene Glycoside
Canonical Smiles O[C@@H]1C[C@H](O)[C@]2([C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C
InChI InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1
InChIKey PFDGLXOOSQNAKH-JADMEOHCSA-N
Formula C15H22O4
HBA 4
HBD 2
MW 266.34
Rotatable Bonds 0
TPSA 66.76
LogP 1.26
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 266.15
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia herba-alba Asteraceae Plantae 72329

Showing of synonyms

  • Boriky D, Berrada M, et al. (1996). Eudesmanolides from Artemisia herba-alba.. Phytochemistry,1996,43(1),309-311. [View]
Pubchem: 14021308
Nmrshiftdb2: 60072393

No compound-protein relationship available.

Structure

SMILES: C=C1CCCC(CC2)C1C(C23)OC(=O)C3

Level: 0

Mol. Weight: 266.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.38
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.47
Plasma Protein Binding
47.27
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
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.39
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.52
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.9
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.22
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
-1.86
Rat (Acute)
3.56
Rat (Chronic Oral)
1.9
Fathead Minnow
3.9
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
354.22
Hydration Free Energy
-8.34
Log(D) at pH=7.4
0.67
Log(P)
0.66
Log S
-1.75
Log(Vapor Pressure)
-6.99
Melting Point
188.37
pKa Acid
8.49
pKa Basic
6.16
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7953
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7953
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7877
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7877
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7553
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7553
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7542
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7542
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7444
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7444
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7314
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7314

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