1beta,3beta,15alpha,28-tetrahydroxy-urs-9(11),12-diene - Compound Card

1beta,3beta,15alpha,28-tetrahydroxy-urs-9(11),12-diene

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1beta,3beta,15alpha,28-tetrahydroxy-urs-9(11),12-diene

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Ursene Triterpene
Canonical Smiles OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC=C3[C@@]([C@@]2([C@H](C1)O)C)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C)C
InChI InChI=1S/C30H48O4/c1-17-10-13-30(16-31)15-24(34)29(7)19(25(30)18(17)2)8-9-21-27(29,5)12-11-20-26(3,4)22(32)14-23(33)28(20,21)6/h8-9,17-18,20,22-25,31-34H,10-16H2,1-7H3/t17-,18+,20+,22+,23-,24+,25+,27-,28+,29+,30-/m1/s1
InChIKey UUDRKXRWTDIPIG-KRRNUEPHSA-N
Formula C30H48O4
HBA 4
HBD 4
MW 472.71
Rotatable Bonds 1
TPSA 80.92
LogP 4.86
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 472.36
Number of Lipinski Rule Violations 0
# 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]

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 472.71 g/mol

Anti-inflammatory
Antibacterial
Anticancer
Anticholinesterase
Antioxidant
Cytotoxic

Absorption

Caco-2 (logPapp)
-4.78
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.8
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.21
Plasma Protein Binding
83.86
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
10.93
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.17
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.74
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.08
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
-145.49
Rat (Acute)
3.76
Rat (Chronic Oral)
2.36
Fathead Minnow
3.78
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
443.88
Hydration Free Energy
-2.7
Log(D) at pH=7.4
4.58
Log(P)
4.7
Log S
-4.94
Log(Vapor Pressure)
-9.3
Melting Point
216.71
pKa Acid
9.65
pKa Basic
6.76

No predicted protein targets found for this compound.

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