Didemnaketal E - Compound Card

Didemnaketal E

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Didemnaketal E

Structure
Zoomed Structure
  • Family: Animalia - Didemnidae
  • Kingdom: Animalia
  • Class: Spiroketal
Canonical Smiles CCOC(=O)[C@H]([C@H]([C@@H](C[C@@H]([C@@H]([C@@H]1C[C@H](C)C[C@@]2(O1)C[C@H](C)C[C@@](O2)(O)CC(=O)C)OC(=O)CC(C)C)C)OC(=O)CC(C)C)OC(=O)C)[C@@H](OC(=O)CC)C/C=C(/C(=O)OC)\C
InChI InChI=1S/C46H74O16/c1-14-37(49)58-34(17-16-30(9)43(52)55-13)40(44(53)56-15-2)42(57-33(12)48)35(59-38(50)18-26(3)4)21-31(10)41(60-39(51)19-27(5)6)36-20-28(7)23-46(61-36)24-29(8)22-45(54,62-46)25-32(11)47/h16,26-29,31,34-36,40-42,54H,14-15,17-25H2,1-13H3/b30-16+/t28-,29+,31-,34-,35+,36-,40-,41-,42-,45-,46-/m0/s1
InChIKey PIYGUKUGOCOVCD-JJOMFZMESA-N
Formula C46H74O16
HBA 16
HBD 1
MW 883.08
Rotatable Bonds 23
TPSA 213.56
LogP 6.5
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 62
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 882.5
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Didemnum species Didemnidae Animalia 107394

Showing of synonyms

  • Mohamed GA, Ibrahim SRM, et al. (2014). Didemnaketals D and E, bioactive terpenoids from a Red Sea ascidian Didemnum species. Tetrahedron,2014,70(1),35-40. [View]
Pubchem: 76685144
Nmrshiftdb2: 80021256

No compound-protein relationship available.

Structure

SMILES: O1CCCCC12CCCCO2

Level: 0

Mol. Weight: 883.08 g/mol

Antimicrobial
Protein kinase inhibition

Absorption

Caco-2 (logPapp)
-4.95
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
68.09
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
9607.24

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.42
Plasma Protein Binding
94.28
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
8.8
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-227.69
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.45
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.3
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
-17442334.97
Rat (Acute)
4.35
Rat (Chronic Oral)
3.01
Fathead Minnow
22024.05
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
1957503.67
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.38
Log(P)
7.63
Log S
-6.13
Log(Vapor Pressure)
-64394.85
Melting Point
52.38
pKa Acid
-404.08
pKa Basic
2.55
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8862
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8862

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