Fern-9(11)-ene-2alpha,3beta-diol - Compound Card

Fern-9(11)-ene-2alpha,3beta-diol

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Fern-9(11)-ene-2alpha,3beta-diol

Structure
Zoomed Structure
  • Family: Plantae - Malvaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1C2C[C@H]([C@@H](C1(C)C)O)O)C)C
InChI InChI=1S/C29H48O2/c1-17(2)20-10-11-24-27(20,5)14-15-28(6)22-9-8-21-19(18(22)12-13-29(24,28)7)16-23(30)25(31)26(21,3)4/h12,17,19-25,30-31H,8-11,13-16H2,1-7H3/t19?,20-,21-,22+,23-,24-,25+,27-,28-,29+/m1/s1
InChIKey KOTMLEIBMPXBEQ-NXVHMCAISA-N
Formula C29H48O2
HBA 2
HBD 2
MW 428.7
Rotatable Bonds 1
TPSA 40.46
LogP 6.61
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 428.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Ancistrocarpus densispinosus Malvaceae Plantae 2894830

Showing of synonyms

  • Peyeino JH, Djomkam HLM, et al. (2022). First report of compounds from an Ancistrocarpus species: Triterpenoids from A. densispinosus Oliv. (Malvaceae).. Natural product research,2022, 36(1), 479-481. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 428.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.85
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.46
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.77

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.59
Plasma Protein Binding
81.35
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
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
11.86
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.46
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.74
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.17
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-46.9
Rat (Acute)
2.07
Rat (Chronic Oral)
1.64
Fathead Minnow
3.87
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
424.32
Hydration Free Energy
-3.58
Log(D) at pH=7.4
6.59
Log(P)
7.53
Log S
-6.48
Log(Vapor Pressure)
-8.44
Melting Point
228.83
pKa Acid
12.02
pKa Basic
7.96
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8754
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.8477
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7940
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7756

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