Welwitschiilactone C - Compound Card

Welwitschiilactone C

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Welwitschiilactone C

Structure
Zoomed Structure
  • Family: Plantae - Achariaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]23[C@]1(C)CC[C@@]1([C@H]3[C@H](OC2=O)C(=C)[C@H](C1)O)C
InChI InChI=1S/C29H42O5/c1-15-18(31)14-25(3)9-11-28(6)19-7-8-26(4)16(2)21(32)17(30)13-20(26)27(19,5)10-12-29(28)23(25)22(15)34-24(29)33/h16-20,22-23,30-31H,1,7-14H2,2-6H3/t16-,17+,18-,19-,20+,22+,23+,25-,26+,27+,28+,29-/m0/s1
InChIKey DDFZSYDVJOSFQB-ZDDOEWSRSA-N
Formula C29H42O5
HBA 5
HBD 2
MW 470.65
Rotatable Bonds 0
TPSA 83.83
LogP 4.44
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 470.3
Number of Lipinski Rule Violations 0
# 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)C(=C)CCC2CCC3C5C(CC4)C6C(CC5)CC(=O)CC6

Level: 0

Mol. Weight: 470.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.91
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.54
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.24

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.46
Plasma Protein Binding
86.67
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
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
7.36
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.57
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.27
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.45
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-215.38
Rat (Acute)
2.98
Rat (Chronic Oral)
2.43
Fathead Minnow
3.91
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
504.48
Hydration Free Energy
-2.78
Log(D) at pH=7.4
4.81
Log(P)
3.18
Log S
-5.33
Log(Vapor Pressure)
-9.43
Melting Point
269.39
pKa Acid
6.97
pKa Basic
4.91

No predicted protein targets found for this compound.

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