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13-[(4-Methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-27-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone

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 2400b394-dc66-4896-91ee-b8ddf98f486e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 13-[(4-methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-27-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H58N6O15/c1-24-44(62)53(5)34-20-27-9-14-30(15-10-27)67-36-22-28(11-17-35(36)68-48-41(59)40(58)39(57)37(23-55)69-48)21-33(52(4)47(34)65)43(61)50-25(2)45(63)54-31(16-18-38(54)56)46(64)51(3)32(42(60)49-24)19-26-7-12-29(66-6)13-8-26/h7-15,17,22,24-25,31-34,37,39-41,48,55,57-59H,16,18-21,23H2,1-6H3,(H,49,60)(H,50,61)
InChI Key VBFILFUZIRPOGD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H58N6O15
Molecular Weight 959.00 g/mol
Exact Mass 958.39601516 g/mol
Topological Polar Surface Area (TPSA) 274.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-[(4-Methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-27-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8417 84.17%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.5168 51.68%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.9205 92.05%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9352 93.52%
P-glycoprotein inhibitior + 0.7567 75.67%
P-glycoprotein substrate + 0.8332 83.32%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8453 84.53%
CYP3A4 inhibition - 0.8600 86.00%
CYP2C9 inhibition - 0.7736 77.36%
CYP2C19 inhibition - 0.8511 85.11%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.8931 89.31%
CYP2C8 inhibition + 0.7230 72.30%
CYP inhibitory promiscuity - 0.8278 82.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6670 66.70%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5540 55.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7518 75.18%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.7323 73.23%
skin sensitisation - 0.9018 90.18%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7533 75.33%
Acute Oral Toxicity (c) III 0.6524 65.24%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.7452 74.52%
Thyroid receptor binding + 0.6346 63.46%
Glucocorticoid receptor binding + 0.6936 69.36%
Aromatase binding + 0.5657 56.57%
PPAR gamma + 0.8016 80.16%
Honey bee toxicity - 0.7019 70.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.3898 38.98%

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 99.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.69% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.80% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.32% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.94% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.35% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.92% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.92% 97.09%
CHEMBL4208 P20618 Proteasome component C5 92.68% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.35% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.70% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.66% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.81% 97.05%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.01% 95.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.83% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.67% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.16% 95.50%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%
CHEMBL3820 P35557 Hexokinase type IV 80.40% 91.96%

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.
Rubia cordifolia

Cross-Links

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PubChem 163076747
LOTUS LTS0234991
wikiData Q105283211