Elemo-lanost-8-en-3,11,24-trione - Compound Card

Elemo-lanost-8-en-3,11,24-trione

Select a section from the left sidebar

Elemo-lanost-8-en-3,11,24-trione

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC(C(=O)CCC([C@@H]1CC[C@]2([C@@]1(C)CC(=O)C1=C2CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C
InChI InChI=1S/C30H46O3/c1-18(2)22(31)11-9-19(3)20-13-16-29(7)21-10-12-24-27(4,5)25(33)14-15-28(24,6)26(21)23(32)17-30(20,29)8/h18-20,24H,9-17H2,1-8H3/t19?,20-,24?,28-,29+,30-/m0/s1
InChIKey LROSULGUOAISON-QMSPCQCJSA-N
Formula C30H46O3
HBA 3
HBD 0
MW 454.7
Rotatable Bonds 5
TPSA 51.21
LogP 7.13
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 454.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia resinifera Euphorbiaceae Plantae 457265
2 Euphorbia officinarum Euphorbiaceae Plantae 1130835

Showing of synonyms

  • Smaili A, Mazoir N, et al. (2017). Triterpene derivatives from Euphorbia enhance resistance against Verticillium wilt of tomato. Phytochemistry, 2017, 135, 169-180. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CC(=O)C3=C2CCC4C3CCC(=O)C4

Level: 0

Mol. Weight: 454.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.66
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.72
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.1
Plasma Protein Binding
106.1
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
13.52
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.41
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.75
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.17
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
-74.24
Rat (Acute)
1.87
Rat (Chronic Oral)
1.54
Fathead Minnow
4.31
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
480.27
Hydration Free Energy
-2.84
Log(D) at pH=7.4
4.99
Log(P)
5.61
Log S
-5.04
Log(Vapor Pressure)
-7.6
Melting Point
145.43
pKa Acid
9.31
pKa Basic
2.74
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 0.8987
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8791
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8738
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8615
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.8302
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8188
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7978
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7948
Methyl-branched lipid omega-hydroxylase P9WPP3 CP124_MYCTU Mycobacterium tuberculosis 3 0.7890
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7740
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7730
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7665
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7654
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7635
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7529
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7525
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7524
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7511
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7440
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7326
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7252
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7244
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7109
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7089
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7044
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7042
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7002

Download SDF