Myrianthic acid - Compound Card

Myrianthic acid

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Myrianthic acid

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid Acid
Canonical Smiles OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
InChI InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey YCOKATFNRPZIIU-MGBZEVKYSA-N
Formula C30H48O6
HBA 5
HBD 5
MW 504.71
Rotatable Bonds 2
TPSA 118.22
LogP 4.15
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 504.35
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Pulicaria undulata Asteraceae Plantae 119186
2 Gambeya boukokoensis Sapotaceae Plantae 1671035

Showing of synonyms

  • Wandji J, Tillequin F, et al. (2003). Pentacyclic triterpenoid and saponins from Gambeya boukokoensis.. Phytochemistry,2003, 64(4), 845-849. [View] [PubMed]
  • Abdel Bar F.M, Elsbaey M, et al. (2020). Phytochemical, antimicrobial and antiquorum-sensing studies of pulicaria undulata L.: a revision on the structure of 1b,2a,3b,19a,23-pentahydroxy-urs-12-en-28-oic acid. Natural product research, 2020, 34(6), 804-809. [View] [PubMed]
Pubchem: 182497
Nmrshiftdb2: 60060039

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 504.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.57
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.02
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.01
Plasma Protein Binding
89.97
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
1.92
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.94
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.79
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.87
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
Safe
T. Pyriformis
-319.71
Rat (Acute)
2.83
Rat (Chronic Oral)
2.86
Fathead Minnow
3.79
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
498.95
Hydration Free Energy
-3.11
Log(D) at pH=7.4
2.41
Log(P)
3.15
Log S
-4.13
Log(Vapor Pressure)
-11.26
Melting Point
233.34
pKa Acid
4.56
pKa Basic
7.58

No predicted protein targets found for this compound.

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