Crotohalimaneic acid - Compound Card

Crotohalimaneic acid

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Crotohalimaneic acid

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles C[C@@H]1CCC2C([C@@]1(C)CCc1ccoc1)CCC[C@@]2(C)C(=O)O
InChI InChI=1S/C20H30O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h9,12-14,16-17H,4-8,10-11H2,1-3H3,(H,21,22)/t14-,16?,17?,19+,20-/m1/s1
InChIKey ROQOWKXRSQLYDA-ZMJBUZBVSA-N
Formula C20H30O3
HBA 2
HBD 1
MW 318.46
Rotatable Bonds 4
TPSA 50.44
LogP 5.16
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.75
Exact Mass 318.22
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Croton sylvaticus Euphorbiaceae Plantae 992677

Showing of synonyms

  • Ndunda B, Langat MK, et al. (2015). Diterpenoid derivatives of Kenyan Croton sylvaticus.. Natural Product Communications,2015,10(4),557-558. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1occc1CCC2CCCC(C23)CCCC3

Level: 1

Mol. Weight: 318.46 g/mol

Structure

SMILES: C1CCCC(C12)CCCC2

Level: 0

Mol. Weight: 318.46 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 318.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.55
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.71
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.31

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.19
Plasma Protein Binding
78.99
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
0.79
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.78
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.17
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
2.83
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
-0.75
Rat (Acute)
2.54
Rat (Chronic Oral)
1.97
Fathead Minnow
3.93
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
359.57
Hydration Free Energy
-4.99
Log(D) at pH=7.4
2.63
Log(P)
4.67
Log S
-5.03
Log(Vapor Pressure)
-7.81
Melting Point
154.77
pKa Acid
5.39
pKa Basic
8.05
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8569
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8569
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 3 0.8523
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 3 0.8523
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 3 0.8269
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 3 0.8269
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8206
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8206
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7928
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7928
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7589
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7589
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7408
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7408
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 2 0.7365
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 2 0.7365
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7323
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7323
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7209
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7209
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7206
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7206
Chalcone synthase 2 P30074 CHS2_MEDSA Medicago sativa 2 0.7173
Chalcone synthase 2 P30074 CHS2_MEDSA Medicago sativa 2 0.7173
Protein RecA Q59560 RECA_MYCS2 Mycolicibacterium smegmatis155) 3 0.7038
Protein RecA Q59560 RECA_MYCS2 Mycolicibacterium smegmatis155) 3 0.7038
MutT/nudix family protein Q5SJY9 Q5SJY9_THET8 Thermus thermophilus 2 0.7028
MutT/nudix family protein Q5SJY9 Q5SJY9_THET8 Thermus thermophilus 2 0.7028

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