Plumieride acid - Compound Card

Plumieride acid

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Plumieride acid

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Plumeria-Type Iridoid
Canonical Smiles OC[C@H]1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19?,20+/m0/s1
InChIKey GGLAWDIODKKBQZ-MSCRTUMCSA-N
Formula C20H24O12
HBA 11
HBD 6
MW 456.4
Rotatable Bonds 5
TPSA 192.44
LogP -2.47
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.6
Exact Mass 456.13
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Plumeria alba Apocynaceae Plantae 141603

Showing of synonyms

  • Afifi MS, Salama OA, et al. (2006). Iridoids with antimicrobial activity from Plumeria alba L.. Bulletin of Pharmaceutical Science of Assiut University,2006,29(1),215-223. [View]
Pubchem: 162819129
Nmrshiftdb2: 70131269

No compound-protein relationship available.

Structure

SMILES: O=C(O1)C=CC12C3C(C=C2)C=COC3OC4CCCCO4

Level: 1

Mol. Weight: 456.4 g/mol

Structure

SMILES: O=C(O1)C=CC12C3C(C=C2)C=COC3

Level: 0

Mol. Weight: 456.4 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 456.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.12
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.17
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.78
Plasma Protein Binding
50.47
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
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.14
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.49
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.38
Micronucleos
Toxic
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
-86.4
Rat (Acute)
2.23
Rat (Chronic Oral)
3.83
Fathead Minnow
3.98
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
508.93
Hydration Free Energy
-3.56
Log(D) at pH=7.4
-1.71
Log(P)
-1.54
Log S
-1.47
Log(Vapor Pressure)
-14.38
Melting Point
175.38
pKa Acid
2.94
pKa Basic
3.43
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7885
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7885
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7265
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7265
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 4 0.7179
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 4 0.7179

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