Crotozambefuran B - Compound Card

Crotozambefuran B

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Crotozambefuran B

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Furanoditerpene
Canonical Smiles COC(=O)[C@]1(CCc2cocc2)[C@H](C)CC[C@@]2([C@@H]1C=CC=C2C(=O)OC)C(=O)OC
InChI InChI=1S/C23H28O7/c1-15-8-11-23(21(26)29-4)17(19(24)27-2)6-5-7-18(23)22(15,20(25)28-3)12-9-16-10-13-30-14-16/h5-7,10,13-15,18H,8-9,11-12H2,1-4H3/t15-,18-,22-,23-/m1/s1
InChIKey RFGAHIFUDFGCDK-ZIFPLYCDSA-N
Formula C23H28O7
HBA 7
HBD 0
MW 416.47
Rotatable Bonds 6
TPSA 92.04
LogP 3.25
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.52
Exact Mass 416.18
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: 5316139
Nmrshiftdb2: 70029411

No compound-protein relationship available.

Structure

SMILES: c1occc1CCC2CCCC(C23)C=CC=C3

Level: 1

Mol. Weight: 416.47 g/mol

Structure

SMILES: C1=CC=CC(C12)CCCC2

Level: 0

Mol. Weight: 416.47 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 416.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.64
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.640
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.09

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.900
Plasma Protein Binding
70.84
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
7.300
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.760
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.200
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.980
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
Safe
T. Pyriformis
-34.120
Rat (Acute)
3.440
Rat (Chronic Oral)
2.700
Fathead Minnow
4.250
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
406.720
Hydration Free Energy
-4.040
Log(D) at pH=7.4
4.040
Log(P)
4.4
Log S
-4.63
Log(Vapor Pressure)
-7.39
Melting Point
125.37
pKa Acid
9.32
pKa Basic
3.99
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8635
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8614
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8532
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8423
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8331
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 3 0.8062
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7842
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7722
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7655
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7584
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7566
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7526
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7509
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7495
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7492
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7448
Ferrichrome outer membrane transporter/phage receptor P06971 FHUA_ECOLI Escherichia coli 3 0.7401
NADH:flavin oxidoreductase Sye1 Q8EEC8 Q8EEC8_SHEON Shewanella oneidensis 2 0.7296
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7250
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.7186
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7176
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7169
Polymerase basic protein 2 P31345 PB2_I75A3 Influenza A virus 2 0.7084
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 2 0.7026

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