Isocostic acid - Compound Card

Isocostic acid

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Isocostic acid

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles OC(=O)C(=C)[C@@H]1CC[C@@]2([C@@H](C1)C=CCC2)C
InChI InChI=1S/C14H20O2/c1-10(13(15)16)11-6-8-14(2)7-4-3-5-12(14)9-11/h3,5,11-12H,1,4,6-9H2,2H3,(H,15,16)/t11-,12-,14-/m1/s1
InChIKey KJSAXQYTHNRIBJ-YRGRVCCFSA-N
Formula C14H20O2
HBA 1
HBD 1
MW 220.31
Rotatable Bonds 2
TPSA 37.3
LogP 3.4
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.64
Exact Mass 220.15
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Dittrichia graveolens Asteraceae Plantae 1532790

Showing of synonyms

  • Abou-Douh AM (2008). New eudesmane derivatives and other sesquiterpenes from the epigeal parts of Dittrichia graveolens. Chemical and Pharmaceutical Bulletin,2008,56(11),1535-1545. [View] [PubMed]
Pubchem: 162877969
Nmrshiftdb2: 70056010

No compound-protein relationship available.

Structure

SMILES: C1=CCCC(C12)CCCC2

Level: 0

Mol. Weight: 220.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.67
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.37
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.46

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.71
Plasma Protein Binding
58.37
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
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
4.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.36
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.21
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.19
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
0.74
Rat (Acute)
2.34
Rat (Chronic Oral)
2.28
Fathead Minnow
3.92
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
306.88
Hydration Free Energy
-5.74
Log(D) at pH=7.4
1.01
Log(P)
3.86
Log S
-3.74
Log(Vapor Pressure)
-4.83
Melting Point
105.26
pKa Acid
4.96
pKa Basic
8.57
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8904
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8904
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8783
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8783
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8761
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8761
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 3 0.8707
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 3 0.8707
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.8527
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.8527
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8516
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8516
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8516
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8516
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8207
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8207
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8151
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8151
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8074
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8074
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7971
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7971
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7860
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7860
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7736
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7736
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 3 0.7734
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 3 0.7734
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7705
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7705
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7649
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7649
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7611
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7611
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7587
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7587
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7481
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7481
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7467
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7467
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7463
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7463
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7380
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7380
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7379
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7379
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7366
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7366
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7357
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7357
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7288
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7288
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7232
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7232
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7226
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7226
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7190
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7190
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7185
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7185
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7154
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7154
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7127
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7127
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7115
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7115
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7054
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7054
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7046
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7046
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7036
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7036
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7024
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7024

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