Plectranthroyleanone A - Compound Card

Plectranthroyleanone A

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Plectranthroyleanone A

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles COC(CC1=C(O)C(=O)C2=C(C1=O)C=C[C@@H]1[C@]2(C)C[C@H](O)CC1(C)C)C
InChI InChI=1S/C21H28O5/c1-11(26-5)8-14-17(23)13-6-7-15-20(2,3)9-12(22)10-21(15,4)16(13)19(25)18(14)24/h6-7,11-12,15,22,24H,8-10H2,1-5H3/t11?,12-,15+,21+/m1/s1
InChIKey HGSROJXWBJBYOV-BTWVBBOZSA-N
Formula C21H28O5
HBA 5
HBD 2
MW 360.45
Rotatable Bonds 3
TPSA 83.83
LogP 3.05
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 360.19
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)C3C(C=C2)CCCC3

Level: 0

Mol. Weight: 360.45 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-4.37
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.620
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.850
Plasma Protein Binding
73.79
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.840
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.640
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.320
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.660
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
0.230
Rat (Acute)
3.270
Rat (Chronic Oral)
2.220
Fathead Minnow
4.070
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
411.460
Hydration Free Energy
-8.220
Log(D) at pH=7.4
2.690
Log(P)
2.84
Log S
-3.48
Log(Vapor Pressure)
-6.54
Melting Point
148.67
pKa Acid
5.02
pKa Basic
2.34
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.7857
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7529
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7522
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7409
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7371
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 3 0.7237

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