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(1R,7R,7'R,14S,16R,19S)-4',5',7,7',10,11,16,21,22-nonamethyl-7,7',16-tris[(4R,8R)-4,8,12-trimethyltridecyl]spiro[8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene-19,2'-8,9-dihydro-1H-furo[3,2-f]chromene]-20-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 980c3275-e597-4cef-9807-b1f301d041aa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,7R,7'R,14S,16R,19S)-4',5',7,7',10,11,16,21,22-nonamethyl-7,7',16-tris[(4R,8R)-4,8,12-trimethyltridecyl]spiro[8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene-19,2'-8,9-dihydro-1H-furo[3,2-f]chromene]-20-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84-,85-,86-/m1/s1
InChI Key XGVMASJYFHMXGH-IZAVHRDESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C86H142O6
Molecular Weight 1272.00 g/mol
Exact Mass 1271.08064225 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 29.30
Atomic LogP (AlogP) 24.88
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,7R,7'R,14S,16R,19S)-4',5',7,7',10,11,16,21,22-nonamethyl-7,7',16-tris[(4R,8R)-4,8,12-trimethyltridecyl]spiro[8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene-19,2'-8,9-dihydro-1H-furo[3,2-f]chromene]-20-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7956 79.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9043 90.43%
OATP1B3 inhibitior + 0.8849 88.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9963 99.63%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate + 0.5828 58.28%
CYP3A4 substrate + 0.6867 68.67%
CYP2C9 substrate - 0.8083 80.83%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition - 0.5565 55.65%
CYP2C9 inhibition - 0.7550 75.50%
CYP2C19 inhibition - 0.5246 52.46%
CYP2D6 inhibition - 0.8349 83.49%
CYP1A2 inhibition + 0.5860 58.60%
CYP2C8 inhibition + 0.4438 44.38%
CYP inhibitory promiscuity - 0.5873 58.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5553 55.53%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.6685 66.85%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6904 69.04%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5226 52.26%
skin sensitisation - 0.7796 77.96%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.3666 36.66%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.7801 78.01%
Thyroid receptor binding + 0.6175 61.75%
Glucocorticoid receptor binding + 0.7649 76.49%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.8537 85.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 93.55% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 88.62% 93.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.72% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.47% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.33% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.19% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.16% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.44% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.39% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.57% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.39% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 83.84% 94.73%
CHEMBL4302 P08183 P-glycoprotein 1 83.44% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.12% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.01% 93.40%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.98% 94.66%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.60% 95.34%
CHEMBL3902 P09211 Glutathione S-transferase Pi 82.04% 93.81%
CHEMBL2996 Q05655 Protein kinase C delta 81.90% 97.79%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.47% 92.12%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.26% 85.30%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.26% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.11% 96.77%

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.
Euryale ferox

Cross-Links

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PubChem 163100590
LOTUS LTS0160640
wikiData Q105327867