Entilin B - Compound Card

Entilin B

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Entilin B

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpene
    • Subclass: Triterpene
Canonical Smiles CC(=O)O[C@]12[C@H]3O[C@]4(C[C@H]5[C@]63O[C@]2(O)C(=CC([C@H]1O[C@@](C6)(O)C[C@]5([C@@H](O4)c1cocc1)C)(C)C)C)C(C)C
InChI InChI=1S/C29H38O9/c1-15(2)27-11-19-24(7,20(35-27)18-8-9-33-12-18)13-25(31)14-26(19)22(37-27)28(34-17(4)30)21(36-25)23(5,6)10-16(3)29(28,32)38-26/h8-10,12,15,19-22,31-32H,11,13-14H2,1-7H3/t19-,20+,21-,22+,24-,25+,26-,27-,28+,29-/m1/s1
InChIKey MQGQZGHRAMJAAF-GBYJIVAESA-N
Formula C29H38O9
HBA 9
HBD 2
MW 530.61
Rotatable Bonds 3
TPSA 116.82
LogP 3.74
Number Rings 7
Number Aromatic Rings 1
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.76
Exact Mass 530.25
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Entandrophragma congoënse Meliaceae Plantae 2590899

Showing of synonyms

  • Happi GM, Talontsi FM, et al. (2018). seco-Tiaminic acids B and C: Identification of two novel 3,4-seco-tirucallane triterpenoids isolated from the root of Entandrophragma congoënse (Meliaceae).. Fitoterapia,2018, 124, 17-22. [View] [PubMed]
Pubchem: 5469124

No compound-protein relationship available.

Structure

SMILES: c1occc1C2OC(O3)CC4C2CC(C5)OC6CC=CC(O7)C6C3C457

Level: 1

Mol. Weight: 530.61 g/mol

Structure

SMILES: C123C4C5C(O3)C=CCC5OC(C2)CC6C1CC(O4)OC6

Level: 0

Mol. Weight: 530.61 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 530.61 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.02
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.63
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.45

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.77
Plasma Protein Binding
78.86
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
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.07
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.09
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.74
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
8.38
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-1474.73
Rat (Acute)
4.29
Rat (Chronic Oral)
2.16
Fathead Minnow
4.78
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
391.82
Hydration Free Energy
-2.9
Log(D) at pH=7.4
3.19
Log(P)
3.61
Log S
-4.71
Log(Vapor Pressure)
-9.33
Melting Point
204.31
pKa Acid
5.04
pKa Basic
3.53
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7040

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