3beta-hydroxy-olean-9(11),12-diene - Compound Card

3beta-hydroxy-olean-9(11),12-diene

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3beta-hydroxy-olean-9(11),12-diene

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Oleanane Triterpene
Canonical Smiles O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
InChI InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21-,22-,24-,27+,28-,29+,30+/m0/s1
InChIKey FNKOKHZCQSJJOQ-LAPMKBIWSA-N
Formula C30H48O
HBA 1
HBD 1
MW 424.71
Rotatable Bonds 0
TPSA 20.23
LogP 8.09
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 424.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Salvia argentea Lamiaceae Plantae 49208

Showing of synonyms

  • Bechkri S, Alabdul Magid A, et al. (2019). Triterpenes from Salvia argentea var. aurasiaca and their antibacterial and cytotoxic activities.. Fitoterapia, 2019, 139, 104296. [View] [PubMed]
Pubchem: 13918528
Nmrshiftdb2: 60066230

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 424.71 g/mol

Anti-inflammatory
Antibacterial
Anticancer
Anticholinesterase
Antioxidant
Cytotoxic

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.48
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.66

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.78
Plasma Protein Binding
86.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
9.25
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.2
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.16
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.18
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
Toxic
T. Pyriformis
-31.25
Rat (Acute)
2.55
Rat (Chronic Oral)
1.44
Fathead Minnow
4.01
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
407.68
Hydration Free Energy
-3.94
Log(D) at pH=7.4
6.76
Log(P)
8.19
Log S
-7.15
Log(Vapor Pressure)
-7.19
Melting Point
234.26
pKa Acid
12.46
pKa Basic
7.53

No predicted protein targets found for this compound.

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