Adiantoxide - Compound Card

Adiantoxide

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Adiantoxide

Structure
Zoomed Structure
  • Family: Plantae - Pteridaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Oleanane Triterpenoid
Canonical Smiles CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CC[C@@H]2[C@@]1(C)O2)C)C)C)C
InChI InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30-/m1/s1
InChIKey HJXZAERDMZCHNE-RUPBOFTISA-N
Formula C30H50O
HBA 1
HBD 0
MW 426.73
Rotatable Bonds 1
TPSA 12.53
LogP 8.27
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 426.39
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Adiantum capillus-veneris Pteridaceae Plantae 13818

Showing of synonyms

  • Nakane T, Maeda Y, et al. (2002). Fern constituents: triterpenoids from Adiantum capillus-veneris. Chemical and Pharmaceutical Bulletin,2002,50(9),1273-1275.. [View] [PubMed]
Pubchem: 101297696
Nmrshiftdb2: 70020919

No compound-protein relationship available.

Structure

SMILES: C12C(O2)CCC3C1CCC4C5C(CCC34)C6C(CC5)CCC6

Level: 0

Mol. Weight: 426.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.08
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.43
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.93

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.78
Plasma Protein Binding
75.78
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
15.09
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.51
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.85
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.44
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
Toxic
T. Pyriformis
-63.2
Rat (Acute)
1.73
Rat (Chronic Oral)
1.09
Fathead Minnow
3.76
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
421.91
Hydration Free Energy
-2.97
Log(D) at pH=7.4
8.47
Log(P)
8.16
Log S
-7.54
Log(Vapor Pressure)
-7.09
Melting Point
218.6
pKa Acid
11.09
pKa Basic
8.31
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8729
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8729
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7809
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7809

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