Crotozambefuran A - Compound Card

Crotozambefuran A

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Crotozambefuran A

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Furanoditerpene
Canonical Smiles COC(=O)[C@]12CC[C@H]([C@@]3([C@H]2C=CC=C1C(=O)OC)C[C@@H](OC3=O)c1cocc1)C
InChI InChI=1S/C22H24O7/c1-13-7-9-21(19(24)27-3)15(18(23)26-2)5-4-6-17(21)22(13)11-16(29-20(22)25)14-8-10-28-12-14/h4-6,8,10,12-13,16-17H,7,9,11H2,1-3H3/t13-,16-,17+,21-,22-/m1/s1
InChIKey XPPYVZZOGZYFJV-FQHKNELOSA-N
Formula C22H24O7
HBA 7
HBD 0
MW 400.43
Rotatable Bonds 3
TPSA 92.04
LogP 3.13
Number Rings 4
Number Aromatic Rings 1
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 400.15
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: 101192571
Nmrshiftdb2: 70029412

No compound-protein relationship available.

Structure

SMILES: c1occc1C(C2)OC(=O)C23C4C(CCC3)C=CC=C4

Level: 1

Mol. Weight: 400.43 g/mol

Structure

SMILES: C1COC(=O)C12C3C(CCC2)C=CC=C3

Level: 0

Mol. Weight: 400.43 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 400.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.71
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.850
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.59

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.120
Plasma Protein Binding
59.82
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
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.880
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.690
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.270
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.080
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
-28.930
Rat (Acute)
4.070
Rat (Chronic Oral)
2.500
Fathead Minnow
4.100
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
427.920
Hydration Free Energy
-4.160
Log(D) at pH=7.4
3.420
Log(P)
3.15
Log S
-4.92
Log(Vapor Pressure)
-7.68
Melting Point
188.94
pKa Acid
8.2
pKa Basic
4.41
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 0.9204
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7791
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7557
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7358
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7261
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7043
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7013

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