Des-p-hydroxybenzoyl kisasagenol B - Compound Card

Des-p-hydroxybenzoyl kisasagenol B

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Des-p-hydroxybenzoyl kisasagenol B

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Iridoid
Canonical Smiles OCC1=CC[C@H]2[C@]1(CO)OCC2
InChI InChI=1S/C9H14O3/c10-5-8-2-1-7-3-4-12-9(7,8)6-11/h2,7,10-11H,1,3-6H2/t7-,9+/m1/s1
InChIKey NRDLACVHWVNTTO-APPZFPTMSA-N
Formula C9H14O3
HBA 3
HBD 2
MW 170.21
Rotatable Bonds 2
TPSA 49.69
LogP 0.08
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 0.78
Exact Mass 170.09
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: 101260548

No compound-protein relationship available.

Structure

SMILES: C1=CCC(C12)CCO2

Level: 0

Mol. Weight: 170.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.18
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.62
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.83

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.21
Plasma Protein Binding
20.77
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.79
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.24
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.34
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.59
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
0.04
Rat (Acute)
1.74
Rat (Chronic Oral)
1.52
Fathead Minnow
3.15
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
302.59
Hydration Free Energy
-9.59
Log(D) at pH=7.4
-0.6
Log(P)
-0.05
Log S
-0.33
Log(Vapor Pressure)
-4.12
Melting Point
107.06
pKa Acid
11.72
pKa Basic
6.54
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8646
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8646
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8138
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8138
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8074
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8074
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7674
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7674
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7332
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7332
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7265
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7265

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