Lup-20(29)-en-3-triacontanoate - Compound Card

Lup-20(29)-en-3-triacontanoate

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Lup-20(29)-en-3-triacontanoate

Structure
Zoomed Structure
  • Family: Plantae - Boraginaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles [C@@H]1(CC[C@]2([C@H](C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C)CC[C@@H](C(=C)C)[C@@H]4[C@H]3CC[C@H]21)C)OC(=O)CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI InChI=1S/C61H110O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-49(4)47-55(62)63-54-41-43-59(8)52(57(54,5)6)40-44-61(10)53(59)38-37-51-56-50(48(2)3)39-42-58(56,7)45-46-60(51,61)9/h49-54,56H,2,11-47H2,1,3-10H3/t49?,50-,51+,52-,53+,54-,56+,58+,59-,60+,61+/m0/s1
InChIKey LUMFVSURYOCBQK-YAJKNZETSA-N
Formula C61H110O2
HBA 2
HBD 0
MW 875.55
Rotatable Bonds 30
TPSA 26.3
LogP 19.76
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 63
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 874.85
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Cordia millenii Boraginaceae Plantae 1549839

Showing of synonyms

  • Dongmo Zeukang R, Siwe-Noundou X, et al. (2019). Cordidepsine is A Potential New Anti-HIV Depsidone from Cordia millenii, Baker. Molecules. 2019, 24(17), 3202. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 875.55 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.59
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
805.39
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
105907.37

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.81
Plasma Protein Binding
112.39
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
Non-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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.03
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-2463.36
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.84
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.27
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-192223173.86
Rat (Acute)
2.64
Rat (Chronic Oral)
3.27
Fathead Minnow
242646.64
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
21618667.88
Hydration Free Energy
-2.92
Log(D) at pH=7.4
13.08
Log(P)
23.44
Log S
-8.19
Log(Vapor Pressure)
-711765.16
Melting Point
120.92
pKa Acid
-5110.57
pKa Basic
-10.38
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8988
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8625
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8152
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7923
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7830
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7625
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7558
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7468
Methyl-branched lipid omega-hydroxylase P9WPP3 CP124_MYCTU Mycobacterium tuberculosis 3 0.7203
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7157
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7053

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