Polycarpol - Compound Card

Polycarpol

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Polycarpol

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Phytosterol
Canonical Smiles CC(=CCC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C)C
InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)23-18-26(32)30(8)22-12-13-24-27(4,5)25(31)15-16-28(24,6)21(22)14-17-29(23,30)7/h10,12,14,20,23-26,31-32H,9,11,13,15-18H2,1-8H3/t20-,23-,24+,25+,26+,28-,29-,30-/m1/s1
InChIKey CCFQLQIYEHITNK-SSORVZQWSA-N
Formula C30H48O2
HBA 2
HBD 2
MW 440.71
Rotatable Bonds 4
TPSA 40.46
LogP 7.23
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 440.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Artabotrys modestus ssp. macranthus Annonaceae Plantae 225832
2 Artabotrys modestus ssp. modestus Annonaceae Plantae 225832
3 Artabotrys monteiroae Annonaceae Plantae 1636225

Showing of synonyms

  • Nyandoro SS, Joseph CC, et al. (2013). New antimicrobial, mosquito larvicidal and other metabolites from two Artabotrys species. Natural Product Research,2013,27(16),1450-458. [View] [PubMed]
Pubchem: 11697907
Nmrshiftdb2: 70017024
Bindingdb: 50241886
CPRiL: 236013
Structure

SMILES: C1CCC(C12)CC=C3C2=CCC4C3CCCC4

Level: 0

Mol. Weight: 440.71 g/mol

Mosquito larvicidal potency

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.64
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.6

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.56
Plasma Protein Binding
88.75
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
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
9.01
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.77
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.49
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.62
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
-50.76
Rat (Acute)
2.01
Rat (Chronic Oral)
1.74
Fathead Minnow
3.92
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
435.7
Hydration Free Energy
-3.55
Log(D) at pH=7.4
6.14
Log(P)
8.54
Log S
-6.69
Log(Vapor Pressure)
-7.62
Melting Point
156.84
pKa Acid
11.84
pKa Basic
7.59
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8423
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8423
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7664
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7664
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7541
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7541
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.7445
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.7445
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7297
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7297
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7227
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7227
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7201
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7201
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7012
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7012

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