Friedelan-3-ol - Compound Card

Friedelan-3-ol

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Friedelan-3-ol

Structure
Zoomed Structure
  • Family: Plantae - Violaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
InChI InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
InChIKey XCDQFROEGGNAER-VYFOYESCSA-N
Formula C30H52O
HBA 1
HBD 1
MW 428.75
Rotatable Bonds 0
TPSA 20.23
LogP 8.25
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 428.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Globimetula dinklagei Loranthaceae Plantae 70883
2 Rinorea oblongifolia Violaceae Plantae 317430

Showing of synonyms

  • Munvera AM, Ouahouo BMW, et al. (2020). Chemical constituents from leaves and trunk bark of Rinorea oblongifolia (Violaceae).. Natural product research,2020, 34(14), 2014-2021. [View] [PubMed]
  • Mkounga P, Maza HL, et al. (2016). New lupan-type triterpenoids.. Zeitschrift fur Naturforschung. C, Journal of biosciences,2016, 71(11-12), 381-386. [View] [PubMed]
Pubchem: 101341
Nmrshiftdb2: 60020191
CPRiL: 157447
Structure

SMILES: C1CCCC(CC2)C1C(C2C34)CCC3C5C(CC4)CCCC5

Level: 0

Mol. Weight: 428.75 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.42
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.74

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.62
Plasma Protein Binding
88.73
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
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
11.52
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.32
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.08
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.85
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-33.39
Rat (Acute)
2.27
Rat (Chronic Oral)
1.56
Fathead Minnow
3.84
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
391.11
Hydration Free Energy
-3.19
Log(D) at pH=7.4
7.99
Log(P)
7.88
Log S
-7.44
Log(Vapor Pressure)
-8.0
Melting Point
269.82
pKa Acid
13.63
pKa Basic
8.42
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 4 0.8098
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7782
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7698
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7644
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7499
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7456
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7063
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7012

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