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5-hydroxy-1-methyl-4-[(E)-8,9,11,13,15,17,19,21,23,25,26,27,28,29-tetradecahydroxy-2,4,6,10,14,16-hexamethyl-30-[3,4,5,6-tetrahydroxy-6-(2-hydroxydodecyl)oxan-2-yl]triacont-2-enoyl]-2H-pyrrol-3-one

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 3db567e7-5d0f-452b-bb01-42455d01bfc7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 5-hydroxy-1-methyl-4-[(E)-8,9,11,13,15,17,19,21,23,25,26,27,28,29-tetradecahydroxy-2,4,6,10,14,16-hexamethyl-30-[3,4,5,6-tetrahydroxy-6-(2-hydroxydodecyl)oxan-2-yl]triacont-2-enoyl]-2H-pyrrol-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H107NO23/c1-9-10-11-12-13-14-15-16-17-35(60)27-58(81)56(79)55(78)53(76)46(82-58)26-44(69)52(75)54(77)51(74)43(68)24-38(63)22-36(61)21-37(62)23-39(64)32(5)49(72)33(6)40(65)25-41(66)34(7)50(73)42(67)20-30(3)18-29(2)19-31(4)48(71)47-45(70)28-59(8)57(47)80/h19,29-30,32-44,46,49-56,60-69,72-81H,9-18,20-28H2,1-8H3/b31-19+
InChI Key NEEOFLSGEXYMGG-ZCTHSVRISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H107NO23
Molecular Weight 1186.50 g/mol
Exact Mass 1185.72338866 g/mol
Topological Polar Surface Area (TPSA) 451.00 Ų
XlogP 2.00
Atomic LogP (AlogP) -1.41
H-Bond Acceptor 24
H-Bond Donor 20
Rotatable Bonds 41

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-1-methyl-4-[(E)-8,9,11,13,15,17,19,21,23,25,26,27,28,29-tetradecahydroxy-2,4,6,10,14,16-hexamethyl-30-[3,4,5,6-tetrahydroxy-6-(2-hydroxydodecyl)oxan-2-yl]triacont-2-enoyl]-2H-pyrrol-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7481 74.81%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6296 62.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9112 91.12%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.7417 74.17%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 0.5987 59.87%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.9010 90.10%
CYP2C9 inhibition - 0.8549 85.49%
CYP2C19 inhibition - 0.8335 83.35%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.7800 78.00%
CYP2C8 inhibition + 0.5942 59.42%
CYP inhibitory promiscuity - 0.9791 97.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4825 48.25%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7685 76.85%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5406 54.06%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5618 56.18%
Acute Oral Toxicity (c) III 0.5989 59.89%
Estrogen receptor binding + 0.8533 85.33%
Androgen receptor binding + 0.6550 65.50%
Thyroid receptor binding + 0.5671 56.71%
Glucocorticoid receptor binding + 0.7274 72.74%
Aromatase binding + 0.6751 67.51%
PPAR gamma + 0.8161 81.61%
Honey bee toxicity - 0.7743 77.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5210 52.10%
Fish aquatic toxicity + 0.7815 78.15%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.66% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.40% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.76% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.22% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 94.15% 83.82%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.64% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.46% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.37% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.31% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.05% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.04% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.70% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 89.23% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.09% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.75% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 86.44% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.22% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.22% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.40% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 84.22% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.82% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.22% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.68% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.42% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.69% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.41% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6447788
LOTUS LTS0124421
wikiData Q105177860