Crotozambefuran C - Compound Card

Crotozambefuran C

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Crotozambefuran C

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Furanoditerpene
Canonical Smiles COC(=O)C1=CC[C@H]2[C@H]3[C@]1(CC[C@H]([C@@]13C[C@@H](OC1=O)c1cocc1)C)C(=O)O2
InChI InChI=1S/C21H22O7/c1-11-5-7-20-13(17(22)25-2)3-4-14(27-18(20)23)16(20)21(11)9-15(28-19(21)24)12-6-8-26-10-12/h3,6,8,10-11,14-16H,4-5,7,9H2,1-2H3/t11-,14+,15-,16+,20-,21-/m1/s1
InChIKey NUKMRHUFXQHPKW-HNULCOLQSA-N
Formula C21H22O7
HBA 7
HBD 0
MW 386.4
Rotatable Bonds 2
TPSA 92.04
LogP 2.72
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.57
Exact Mass 386.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Croton zambesicus Euphorbiaceae Plantae 323089
2 Croton zambesicus Euphorbiaceae Plantae 323089

Showing of synonyms

  • Ngadjui BT, Abegaz BM, et al. (2002). Diterpenoids from the stem bark of Croton zambesicus.. Phytochemistry,2002, 60(4), 345-349. [View] [PubMed]
  • Ngadjui BT, Abegaz BM, et al. (2002). Diterpenoids from the stem bark of Croton zambesicus.. Phytochemistry,2002, 60(4), 345-349. [View] [PubMed]
Pubchem: 101192572
Nmrshiftdb2: 70029410

No compound-protein relationship available.

Structure

SMILES: c1occc1C(C2)OC(=O)C23C4C5(CCC3)C(=O)OC4CC=C5

Level: 1

Mol. Weight: 386.4 g/mol

Structure

SMILES: C1COC(=O)C12C3C4(CCC2)C(=O)OC3CC=C4

Level: 0

Mol. Weight: 386.4 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 386.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.910
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.830
Plasma Protein Binding
52.87
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
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
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.340
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.330
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.580
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.830
Micronucleos
Toxic
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
Safe
T. Pyriformis
-23.500
Rat (Acute)
4.880
Rat (Chronic Oral)
2.420
Fathead Minnow
3.970
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
429.410
Hydration Free Energy
-4.510
Log(D) at pH=7.4
2.640
Log(P)
2.19
Log S
-4.48
Log(Vapor Pressure)
-7.89
Melting Point
206.71
pKa Acid
7.91
pKa Basic
4.37
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.9018
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7715
Ferrichrome outer membrane transporter/phage receptor P06971 FHUA_ECOLI Escherichia coli 3 0.7702
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7353
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7319
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7089

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