Sageone - Compound Card

Sageone

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Sageone

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Phenolic Diterpene
Canonical Smiles O=C1CCC(C2=C1c1c(CC2)cc(c(c1O)O)C(C)C)(C)C
InChI InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
InChIKey NPQAMUFQEFLLCY-UHFFFAOYSA-N
Formula C19H24O3
HBA 3
HBD 2
MW 300.4
Rotatable Bonds 1
TPSA 57.53
LogP 4.31
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.53
Exact Mass 300.17
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Salvia officinalis Lamiaceae Plantae 38868

Showing of synonyms

  • Sallam A, Mira A, et al. (2016). Acetylcholine esterase inhibitors and melanin synthesis inhibitors from Salvia officinalis.. Phytomedicine : international journal of phytotherapy and phytopharmacology, 2016, 23(10), 1005-11. [View] [PubMed]
Pubchem: 6481824
Chebi: 174876
Nmrshiftdb2: 60068343
CPRiL: 167224
Structure

SMILES: O=C1CCCC(=C12)CCc3c2cccc3

Level: 0

Mol. Weight: 300.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.7
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
-2.37

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.810
Plasma Protein Binding
51.9
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
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.470
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.880
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.120
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.820
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
4.580
Rat (Acute)
2.320
Rat (Chronic Oral)
2.580
Fathead Minnow
4.320
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
384.330
Hydration Free Energy
-6.880
Log(D) at pH=7.4
3.280
Log(P)
3.61
Log S
-4.38
Log(Vapor Pressure)
-6.9
Melting Point
157.03
pKa Acid
7.79
pKa Basic
5.7
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7594
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 4 0.7229
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7228
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7207
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7095
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 4 0.7048

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