7-hydroxy viteoid II - Compound Card

7-hydroxy viteoid II

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7-hydroxy viteoid II

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Iridoid
Canonical Smiles OCC1=C2C(=O)OCC[C@H]2[C@@H]([C@@H]1O)O
InChI InChI=1S/C9H12O5/c10-3-5-6-4(7(11)8(5)12)1-2-14-9(6)13/h4,7-8,10-12H,1-3H2/t4-,7+,8-/m1/s1
InChIKey ZTORISRLTYWNKJ-BTZDVCGTSA-N
Formula C9H12O5
HBA 5
HBD 3
MW 200.19
Rotatable Bonds 1
TPSA 86.99
LogP -1.43
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 200.07
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: 11095628

No compound-protein relationship available.

Structure

SMILES: C1CCC(C=12)CCOC2=O

Level: 0

Mol. Weight: 200.19 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.26
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.19
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.5
Plasma Protein Binding
16.27
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
1.98
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.05
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.26
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
2.29
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
-1.35
Rat (Acute)
1.19
Rat (Chronic Oral)
2.26
Fathead Minnow
3.17
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
363.83
Hydration Free Energy
-15.91
Log(D) at pH=7.4
-1.38
Log(P)
-1.74
Log S
-0.39
Log(Vapor Pressure)
-8.31
Melting Point
165.31
pKa Acid
6.67
pKa Basic
6.02
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8514
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8514
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8349
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8349
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8214
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8214
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8133
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8133
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7981
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7981
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7948
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7948
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7440
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7440
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.7304
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.7304
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7098
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7098
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.7080
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.7080
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7016
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7016

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