3beta,6beta-dihydroxylup-20(29)-ene - Compound Card

3beta,6beta-dihydroxylup-20(29)-ene

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3beta,6beta-dihydroxylup-20(29)-ene

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpenoid
Canonical Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CCC3[C@@]([C@]1(C)CC2)(C)C[C@H](C1[C@]3(C)CC[C@@H](C1(C)C)O)O)C
InChI InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22?,23-,24+,25?,27+,28+,29+,30+/m0/s1
InChIKey DSXMIKAVZFWLFV-ADTNLKQQSA-N
Formula C30H50O2
HBA 2
HBD 2
MW 442.73
Rotatable Bonds 1
TPSA 40.46
LogP 7.0
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 442.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Drypetes tessmanniana Euphorbiaceae Plantae 2708816

Showing of synonyms

  • Kuete V, Dongfack MD, et al. (2010). Antimicrobial activity of the methanolic extract and compounds from the stem bark of Drypetes tessmanniana.. Chinese journal of integrative medicine,2010, 16(4), 337-343. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 442.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.84
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.5
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.46

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.52
Plasma Protein Binding
82.04
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
0.14
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.32
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
-61.12
Rat (Acute)
2.45
Rat (Chronic Oral)
1.56
Fathead Minnow
3.85
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
432.08
Hydration Free Energy
-3.08
Log(D) at pH=7.4
6.81
Log(P)
7.45
Log S
-6.62
Log(Vapor Pressure)
-8.38
Melting Point
235.53
pKa Acid
12.07
pKa Basic
8.32
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 0.8335
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7767
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7757
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7431
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7429
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7258
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7196

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