Welwitschioic acid - Compound Card

Welwitschioic acid

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Welwitschioic acid

Structure
Zoomed Structure
  • Family: Plantae - Achariaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C(=O)O)C
InChI InChI=1S/C30H46O5/c1-18-19(31)7-8-20-26(18,3)10-9-21-27(20,4)12-13-29(6)22-17-25(2,23(32)33)11-15-30(22,24(34)35)16-14-28(21,29)5/h18,20-22H,7-17H2,1-6H3,(H,32,33)(H,34,35)/t18-,20+,21-,22-,25+,26+,27-,28+,29-,30-/m0/s1
InChIKey RESIVLOEMIDNMH-IABTYXCOSA-N
Formula C30H46O5
HBA 3
HBD 2
MW 486.69
Rotatable Bonds 2
TPSA 91.67
LogP 6.59
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 486.33
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: C1CC(=O)CC(CC2)C1C3CCC(C4C23)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 486.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.28
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.22
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.47
Plasma Protein Binding
100.91
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
Non-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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
0.45
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.63
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.6
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
1.88
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-212.56
Rat (Acute)
2.34
Rat (Chronic Oral)
1.74
Fathead Minnow
3.42
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
496.64
Hydration Free Energy
-2.13
Log(D) at pH=7.4
1.66
Log(P)
4.89
Log S
-5.73
Log(Vapor Pressure)
-12.84
Melting Point
355.05
pKa Acid
4.55
pKa Basic
8.47
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7707
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7707
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7678
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7678

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