7-hydroxy eucommic acid - Compound Card

7-hydroxy eucommic acid

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7-hydroxy eucommic acid

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Iridoid
Canonical Smiles OCC1=C(CO)[C@H]([C@H]([C@@H]1CC(=O)O)O)O
InChI InChI=1S/C9H14O6/c10-2-5-4(1-7(12)13)8(14)9(15)6(5)3-11/h4,8-11,14-15H,1-3H2,(H,12,13)/t4-,8+,9-/m1/s1
InChIKey CONHPIXHDVSPCH-STKFJXASSA-N
Formula C9H14O6
HBA 5
HBD 5
MW 218.2
Rotatable Bonds 4
TPSA 118.22
LogP -1.91
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 218.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Kigelia pinnata Bignoniaceae Plantae 70070

Showing of synonyms

  • Gouda YG, Abdel-baky AM, et al. (2003). Iridoids from Kigelia pinnata DC. Fruits. Phytochemistry,2003,63(8),887-892. [View] [PubMed]
Pubchem: 10932892

No compound-protein relationship available.

Structure

SMILES: C1=CCCC1

Level: 0

Mol. Weight: 218.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.62
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.33
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.42
Plasma Protein Binding
32.09
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
1.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.55
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.04
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.35
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
-2.61
Rat (Acute)
1.23
Rat (Chronic Oral)
2.92
Fathead Minnow
2.78
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
409.29
Hydration Free Energy
-18.86
Log(D) at pH=7.4
-3.83
Log(P)
-2.47
Log S
-0.52
Log(Vapor Pressure)
-9.98
Melting Point
149.23
pKa Acid
3.4
pKa Basic
6.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9008
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9008
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9001
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9001
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8352
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8352
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7740
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7740
2-dehydro-3-deoxyphosphooctonate aldolase P0A715 KDSA_ECOLI Escherichia coli 3 0.7669
2-dehydro-3-deoxyphosphooctonate aldolase P0A715 KDSA_ECOLI Escherichia coli 3 0.7669
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7633
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7633
Trifunctional purine biosynthetic protein adenosine-3 P22102 PUR2_HUMAN Homo sapiens 3 0.7309
Trifunctional purine biosynthetic protein adenosine-3 P22102 PUR2_HUMAN Homo sapiens 3 0.7309
Shikimate dehydrogenase (NADP(+)) P56119 AROE_HELPY Helicobacter pylori 3 0.7204
Shikimate dehydrogenase (NADP(+)) P56119 AROE_HELPY Helicobacter pylori 3 0.7204

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