Welwitschiilactone E - Compound Card

Welwitschiilactone E

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Welwitschiilactone E

Structure
Zoomed Structure
  • Family: Plantae - Achariaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O=C1C[C@]2(C)CC[C@]3([C@]4([C@@H]2[C@@H]([C@H]1C)OC4=O)CC[C@@]1([C@@H]3CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)C)C
InChI InChI=1S/C29H42O4/c1-16-19(31)15-25(3)11-13-28(6)21-9-10-26(4)17(2)18(30)7-8-20(26)27(21,5)12-14-29(28)23(25)22(16)33-24(29)32/h16-17,20-23H,7-15H2,1-6H3/t16-,17-,20+,21-,22+,23+,25-,26+,27-,28+,29-/m0/s1
InChIKey DWOLLSVJKAJYND-ACCFJECUSA-N
Formula C29H42O4
HBA 4
HBD 0
MW 454.65
Rotatable Bonds 0
TPSA 60.44
LogP 5.76
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 454.31
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Caloncoba welwitschii Achariaceae Plantae 2708920

Showing of synonyms

  • Keugwa CVT, Rosette EF, et al. (2023). Three new 30-norfriedelane and a new friedelane triterpenes from the trunk bark of Caloncoba welwitschii (Oliv.) Gilg (Achariaceae). Natural product research,2023, 37(3), 468-477. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1OC(C2C134)CC(=O)CC2CCC3C5C(CC4)C6C(CC5)CC(=O)CC6

Level: 0

Mol. Weight: 454.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.590
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.61

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.970
Plasma Protein Binding
90.52
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
11.220
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.160
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.480
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.140
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
-143.620
Rat (Acute)
2.030
Rat (Chronic Oral)
1.910
Fathead Minnow
3.920
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
514.690
Hydration Free Energy
-2.570
Log(D) at pH=7.4
4.730
Log(P)
4.46
Log S
-5.45
Log(Vapor Pressure)
-8.76
Melting Point
245.35
pKa Acid
7.74
pKa Basic
4.6
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 0.9255
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9255
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9216
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9216
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.8298
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.8298
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8159
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8159
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7770
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7770
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7714
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7714
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7696
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7696

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