Salaterpene C - Compound Card

Salaterpene C

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Salaterpene C

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C
InChI InChI=1S/C33H38O10/c1-19(34)39-24-18-31(5,38)33-26(42-29(37)22-15-11-8-12-16-22)23(30(3,4)43-33)17-25(32(33,6)27(24)40-20(2)35)41-28(36)21-13-9-7-10-14-21/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24-,25+,26-,27+,31+,32-,33+/m1/s1
InChIKey NWYGMDWRTADUSO-AAGJLNQBSA-N
Formula C33H38O10
HBA 10
HBD 1
MW 594.66
Rotatable Bonds 6
TPSA 134.66
LogP 4.03
Number Rings 5
Number Aromatic Rings 2
Heavy Atom Count 43
Formal Charge 0
Fraction CSP3 0.52
Exact Mass 594.25
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Salacia longipes Celastraceae Plantae 662028

Showing of synonyms

  • Mba'ning BM, Lenta BN, et al. (2013). Antiplasmodial sesquiterpenes from the seeds of Salacia longipes var. camerunensis.. Phytochemistry,2013, 96, 347-352. [View] [PubMed]
Pubchem: 102583507

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC2C(CO3)CC(C(C234)CCCC4)OC(=O)c5ccccc5

Level: 2

Mol. Weight: 594.66 g/mol

Structure

SMILES: c1ccccc1C(=O)OC2C(CO3)CCC(C234)CCCC4

Level: 1

Mol. Weight: 594.66 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CC(C2)CO3)C(C234)CCCC4

Level: 1

Mol. Weight: 594.66 g/mol

Structure

SMILES: C1CCCC(C123)CCC(C2)CO3

Level: 0

Mol. Weight: 594.66 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 594.66 g/mol

Anti-plasmodial

Absorption

Caco-2 (logPapp)
-4.99
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.51
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
3.53

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.56
Plasma Protein Binding
96.34
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
9.62
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.37
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.53
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.62
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
-11297.51
Rat (Acute)
4.01
Rat (Chronic Oral)
2.66
Fathead Minnow
30.3
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
342.22
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.59
Log(P)
5.53
Log S
-4.95
Log(Vapor Pressure)
-13.31
Melting Point
161.62
pKa Acid
8.79
pKa Basic
-0.73
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 0.7918
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7370
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7058
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 3 0.7032

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