Beta-hederagenin - Compound Card

Beta-hederagenin

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Beta-hederagenin

Structure
Zoomed Structure
  • Family: Plantae - Araliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene Saponin
Canonical Smiles C1[C@@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)C1[C@@](CC2)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)C)O[C@H]1C([C@@H]([C@H](CO1)O)O)O[C@H]1C([C@H]([C@H](C(O1)C)O)O)O
InChI InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21?,23?,24-,25?,26?,27-,28-,29+,30-,31?,32?,33-,34-,38-,39+,40+,41-/m0/s1
InChIKey IBAJNOZMACNWJD-LQSFKKBSSA-N
Formula C41H66O11
HBA 10
HBD 6
MW 734.97
Rotatable Bonds 5
TPSA 175.37
LogP 4.55
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 52
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 734.46
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Polyscias fulva Araliaceae Plantae 150522

Showing of synonyms

  • Njateng GS, Du Z, et al. (2015). Antifungal properties of a new terpernoid saponin and other compounds from the stem bark of Polyscias fulva Hiern (Araliaceae).. BMC complementary and alternative medicine,2015, 15, 25. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 734.97 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 734.97 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 734.97 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 734.97 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 734.97 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.62
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.4
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
445.05

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.25
Plasma Protein Binding
100.73
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
4.01
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-8.78
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.61
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.51
Micronucleos
Safe
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
Safe
T. Pyriformis
-808545.9
Rat (Acute)
2.76
Rat (Chronic Oral)
3.12
Fathead Minnow
1029.14
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
87904.91
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.88
Log(P)
4.86
Log S
-4.03
Log(Vapor Pressure)
-2830.44
Melting Point
253.21
pKa Acid
-0.7
pKa Basic
8.04
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8274

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