Salvimulticanol - Compound Card

Salvimulticanol

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Salvimulticanol

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles O=C1C[C@@]2(C)C(=CC(=O)c3c2c(O)c(O)c(c3O)C(C)C)C(=C1C)C
InChI InChI=1S/C20H22O5/c1-8(2)14-17(23)15-12(21)6-11-9(3)10(4)13(22)7-20(11,5)16(15)19(25)18(14)24/h6,8,23-25H,7H2,1-5H3/t20-/m0/s1
InChIKey MBPQCYYNGUWVQN-FQEVSTJZSA-N
Formula C20H22O5
HBA 5
HBD 3
MW 342.39
Rotatable Bonds 1
TPSA 94.83
LogP 3.62
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 342.15
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Salvia multicaulis Lamiaceae Plantae 1685714

Showing of synonyms

  • Hegazy M.F, Hamed A.R, et al. (2018). Cytotoxicity of abietane diterpenoids from Salvia multicaulis towards multidrug-resistant cancer cells.. Fitoterapia, 2018, 130, 54-60. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)C3C(=CC2=O)C=CC(=O)C3

Level: 0

Mol. Weight: 342.39 g/mol

Anti-inflammatory
Anticancer
Antimicrobial
Antioxidant
Antiviral

Absorption

Caco-2 (logPapp)
-5.02
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.800
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.730
Plasma Protein Binding
76.51
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.800
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.300
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.110
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.210
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
2.700
Rat (Acute)
2.570
Rat (Chronic Oral)
3.000
Fathead Minnow
4.380
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
433.220
Hydration Free Energy
-9.440
Log(D) at pH=7.4
2.020
Log(P)
2.88
Log S
-4.78
Log(Vapor Pressure)
-7.05
Melting Point
196.06
pKa Acid
7.66
pKa Basic
4.02
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.9208
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8884
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8609
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7636
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7355
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7261

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