Plumeridoid B - Compound Card

Plumeridoid B

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Plumeridoid B

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Terpenoid
Canonical Smiles CCC([C@@H]1O[C@@H]2[C@@H]3[C@@]1(O)C=C[C@@H]3C(=CO2)C(=O)OC)C(=O)O
InChI InChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7?,8-,10-,11+,14-,15+/m1/s1
InChIKey ILVQHXXGELZSSA-OCHFOQERSA-N
Formula C15H18O7
HBA 6
HBD 2
MW 310.3
Rotatable Bonds 4
TPSA 102.29
LogP 0.44
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.6
Exact Mass 310.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Plumeria rubra Apocynaceae Plantae 62097

Showing of synonyms

  • Kuigoua GM, Kouam SF, et al. (2010). Minor secondary metabolic products from the stem bark of Plumeria rubra Linn. displaying antimicrobial activities. Planta medica,2010, 76(6), 620-625. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C12C3C=CC1C=COC2OC3

Level: 0

Mol. Weight: 310.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.79
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.35
Plasma Protein Binding
41.93
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.16
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.76
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.51
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.33
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
-0.95
Rat (Acute)
2.51
Rat (Chronic Oral)
2.61
Fathead Minnow
4.04
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
348.26
Hydration Free Energy
-11.59
Log(D) at pH=7.4
-0.83
Log(P)
1.28
Log S
-2.09
Log(Vapor Pressure)
-8.19
Melting Point
163.22
pKa Acid
2.92
pKa Basic
3.9
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8923
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8820
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8239
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7990
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.7929
Ficolin-2 Q15485 FCN2_HUMAN Homo sapiens 3 0.7835
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7369
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7306
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7259
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7102

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