Plectranthroyleanone C - Compound Card

Plectranthroyleanone C

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Plectranthroyleanone C

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles CO[C@H]1C2=C(C(=O)C(=C(C2=O)CC(O)C)O)[C@@]2([C@@H]([C@@H]1O)[C@@](C)(CO)[C@H](CC2)OC(=O)C)C
InChI InChI=1S/C23H32O9/c1-10(25)8-12-16(27)14-15(18(29)17(12)28)22(3)7-6-13(32-11(2)26)23(4,9-24)21(22)19(30)20(14)31-5/h10,13,19-21,24-25,28,30H,6-9H2,1-5H3/t10?,13-,19+,20-,21+,22+,23-/m0/s1
InChIKey UFHKUQHXPJHSQN-UQUWMYRISA-N
Formula C23H32O9
HBA 9
HBD 4
MW 452.5
Rotatable Bonds 5
TPSA 150.59
LogP 0.75
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 452.2
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Plectranthus africanus Lamiaceae Plantae 2485366

Showing of synonyms

  • Nzogong RT, Nganou BK, et al. (2018). Three New Abietane-Type Diterpenoids from Plectranthus africanus and Their Antibacterial Activities.. Planta medica,2018, 84(1), 59-64. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(=O)C(=C12)CCC3C2CCCC3

Level: 0

Mol. Weight: 452.5 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-5.01
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.860
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.580
Plasma Protein Binding
67.22
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
6.340
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.410
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.890
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.610
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
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
-34.370
Rat (Acute)
3.790
Rat (Chronic Oral)
3.100
Fathead Minnow
4.060
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
480.210
Hydration Free Energy
-5.040
Log(D) at pH=7.4
0.900
Log(P)
0.72
Log S
-2.03
Log(Vapor Pressure)
-8.97
Melting Point
160.0
pKa Acid
4.65
pKa Basic
4.29
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7151
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7118

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