Plectranthroyleanone B - Compound Card

Plectranthroyleanone B

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Plectranthroyleanone B

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@H](OC)[C@H]([C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)CO)OC(=O)C)O)C
InChI InChI=1S/C24H34O9/c1-11(31-5)9-13-17(27)15-16(19(29)18(13)28)23(3)8-7-14(33-12(2)26)24(4,10-25)22(23)20(30)21(15)32-6/h11,14,20-22,25,28,30H,7-10H2,1-6H3/t11?,14-,20+,21-,22+,23+,24-/m0/s1
InChIKey WRIGUJSPRGEYKJ-CBBWZIHRSA-N
Formula C24H34O9
HBA 9
HBD 3
MW 466.53
Rotatable Bonds 6
TPSA 139.59
LogP 1.41
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.71
Exact Mass 466.22
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: 466.53 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-4.74
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.820
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.58

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.540
Plasma Protein Binding
70.33
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.810
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.760
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.860
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.100
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
-61.470
Rat (Acute)
3.780
Rat (Chronic Oral)
2.960
Fathead Minnow
4.030
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
452.010
Hydration Free Energy
-2.980
Log(D) at pH=7.4
1.420
Log(P)
1.47
Log S
-2.43
Log(Vapor Pressure)
-8.56
Melting Point
156.09
pKa Acid
4.54
pKa Basic
2.55
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7671
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7105
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 4 0.7021

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