Santoline - Compound Card

Santoline

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Santoline

Structure
Zoomed Structure
  • Family: Plantae - Apiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles C/C=C(\C(=O)O[C@H]1CC(=CC(=O)[C@@]2([C@@H]1[C@@](O)(C[C@H]2OC(=O)/C(=C\C)/C)C(C)C)C)C)/C
InChI InChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-19(26)24(8)20(31-23(28)17(7)10-2)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24-,25+/m0/s1
InChIKey XIVKBVGJMLTCKH-XBEXEXDISA-N
Formula C25H36O6
HBA 6
HBD 1
MW 432.56
Rotatable Bonds 5
TPSA 89.9
LogP 4.07
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.64
Exact Mass 432.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Ferula sinaica Apiaceae Plantae 1514050

Showing of synonyms

  • Ahmed AA (1991). Daucanes and other constituents from Ferula sinaica. Phytochemistry,1991,30(4),1207-1210. [View]
Pubchem: 14830741

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC=CC2=O

Level: 0

Mol. Weight: 432.56 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.42
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.66
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.49
Plasma Protein Binding
85.77
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
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.72
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.09
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.5
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.83
Micronucleos
Safe
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
-23.67
Rat (Acute)
3.12
Rat (Chronic Oral)
1.87
Fathead Minnow
4.04
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
385.53
Hydration Free Energy
-4.42
Log(D) at pH=7.4
3.04
Log(P)
4.75
Log S
-4.5
Log(Vapor Pressure)
-6.98
Melting Point
129.12
pKa Acid
9.45
pKa Basic
3.48
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8236
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8236
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7668
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7668
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7534
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7534
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7063
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7063
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7061
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7061

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