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(1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl) 3,4-dimethoxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bf884423-7ca2-42a8-a62c-9316a5bd48c1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl) 3,4-dimethoxybenzoate
SMILES (Canonical) CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(CO6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
SMILES (Isomeric) CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(CO6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
InChI InChI=1S/C37H53NO10/c1-19-6-11-27-34(3,42)29-21(17-38(27)16-19)22-15-36-26(37(22,44)31(40)30(29)39)10-9-25-33(36,2)13-12-28(35(25,43)18-47-36)48-32(41)20-7-8-23(45-4)24(14-20)46-5/h7-8,14,19,21-22,25-31,39-40,42-44H,6,9-13,15-18H2,1-5H3
InChI Key XPDKTLXWJFTMIC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H53NO10
Molecular Weight 671.80 g/mol
Exact Mass 671.36694689 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl) 3,4-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6068 60.68%
Caco-2 - 0.8485 84.85%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5224 52.24%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8212 82.12%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.7260 72.60%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 0.8123 81.23%
CYP2D6 substrate - 0.6586 65.86%
CYP3A4 inhibition - 0.8956 89.56%
CYP2C9 inhibition - 0.8953 89.53%
CYP2C19 inhibition - 0.8818 88.18%
CYP2D6 inhibition - 0.8557 85.57%
CYP1A2 inhibition - 0.9306 93.06%
CYP2C8 inhibition + 0.8129 81.29%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5685 56.85%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7382 73.82%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5566 55.66%
Acute Oral Toxicity (c) III 0.4922 49.22%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7730 77.30%
Thyroid receptor binding - 0.5278 52.78%
Glucocorticoid receptor binding + 0.6317 63.17%
Aromatase binding + 0.6986 69.86%
PPAR gamma + 0.7189 71.89%
Honey bee toxicity - 0.7251 72.51%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5651 56.51%
Fish aquatic toxicity + 0.6710 67.10%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.88% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.23% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.04% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.78% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.22% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.74% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.08% 100.00%
CHEMBL2535 P11166 Glucose transporter 89.68% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.39% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.77% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 86.70% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.48% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.06% 97.28%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.51% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.72% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.35% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.99% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.71% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.77% 92.50%
CHEMBL4208 P20618 Proteasome component C5 80.57% 90.00%
CHEMBL3474 P14555 Phospholipase A2 group IIA 80.54% 94.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.48% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.05% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Veratrum oblongum

Cross-Links

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PubChem 162972807
LOTUS LTS0187833
wikiData Q105338204