Calotroproceryl acetate A - Compound Card

Calotroproceryl acetate A

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Calotroproceryl acetate A

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Ursane-Type Triterpene
Canonical Smiles CC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@]3(C2CC=C2[C@@]3(C)CC[C@@]3([C@@H]2[C@H](C)C(=C)CC3)C)C)C1(C)C)C
InChI InChI=1S/C32H48O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,13,21,25-27H,1,11-12,14-19H2,2-9H3/t21-,25?,26-,27-,29-,30+,31-,32-/m1/s1
InChIKey CGQANNYVYZXKJK-WQSRGKGMSA-N
Formula C32H48O2
HBA 2
HBD 0
MW 464.73
Rotatable Bonds 1
TPSA 26.3
LogP 8.44
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.78
Exact Mass 464.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Calotropis procera Apocynaceae Plantae 141467

Showing of synonyms

  • Ibrahim SRM, Mohamed GA, et al. (2012). New ursane-type triterpenes from the root bark of Calotropis procera. Phytochemistry Letters,2012,5(3),490-495. [View]
Pubchem: 162869514
Nmrshiftdb2: 70085584

No compound-protein relationship available.

Structure

SMILES: C=C(C1)CCC(C1C=23)CCC3C4C(CC2)C5C(=CC4)CCCC5

Level: 0

Mol. Weight: 464.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.86
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.63
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.9

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.13
Plasma Protein Binding
92.43
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.38
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.6
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.98
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.68
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-135.32
Rat (Acute)
1.91
Rat (Chronic Oral)
1.32
Fathead Minnow
4.32
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
454.8
Hydration Free Energy
-2.85
Log(D) at pH=7.4
6.58
Log(P)
9.15
Log S
-7.32
Log(Vapor Pressure)
-7.2
Melting Point
167.75
pKa Acid
12.01
pKa Basic
5.88
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 0.8846
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8846
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7620
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7620
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7379
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7379
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7282
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7282
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7158
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7158
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7098
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7098
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7093
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7093
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7024
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7024

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