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[6-[(1S,3R,6S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptyl] 2-methyl-3-methylidene-6-[(1S,3R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate

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 a2b78290-71f0-4b00-9b80-725d912d49e2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [6-[(1S,3R,6S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptyl] 2-methyl-3-methylidene-6-[(1S,3R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate
SMILES (Canonical) CC(CCC(=C)C(C)COC(=O)C(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)C6CCC7(C6(CCC89C7CCC1C8(C9)CCC(C1(C)C)O)C)C
SMILES (Isomeric) CC(CCC(=C)C(C)COC(=O)C(C)C(=C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C)C6CCC7([C@@]6(CC[C@]89C7CCC1[C@]8(C9)CC[C@@H](C1(C)C)O)C)C
InChI InChI=1S/C62H98O4/c1-38(15-17-40(3)44-23-27-57(13)48-21-19-46-53(7,8)50(63)25-29-59(46)36-61(48,59)33-31-55(44,57)11)42(5)35-66-52(65)43(6)39(2)16-18-41(4)45-24-28-58(14)49-22-20-47-54(9,10)51(64)26-30-60(47)37-62(49,60)34-32-56(45,58)12/h40-50,63H,1-2,15-37H2,3-14H3/t40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,55+,56+,57?,58?,59+,60+,61-,62-/m0/s1
InChI Key QDATYIQZEJAOPH-LCKYSGLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H98O4
Molecular Weight 907.40 g/mol
Exact Mass 906.74651160 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 18.80
Atomic LogP (AlogP) 15.55
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[(1S,3R,6S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptyl] 2-methyl-3-methylidene-6-[(1S,3R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.8540 85.40%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8550 85.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior + 0.8762 87.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5423 54.23%
BSEP inhibitior + 0.9608 96.08%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate - 0.5317 53.17%
CYP3A4 substrate + 0.7035 70.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8412 84.12%
CYP3A4 inhibition - 0.7585 75.85%
CYP2C9 inhibition - 0.5424 54.24%
CYP2C19 inhibition - 0.8590 85.90%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8590 85.90%
CYP2C8 inhibition + 0.5443 54.43%
CYP inhibitory promiscuity - 0.8280 82.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6984 69.84%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9001 90.01%
Skin irritation + 0.5159 51.59%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis - 0.6891 68.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.7834 78.34%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8215 82.15%
Acute Oral Toxicity (c) III 0.6771 67.71%
Estrogen receptor binding + 0.7963 79.63%
Androgen receptor binding + 0.7870 78.70%
Thyroid receptor binding + 0.5263 52.63%
Glucocorticoid receptor binding + 0.7326 73.26%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.7800 78.00%
Honey bee toxicity - 0.6948 69.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.02% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.35% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.33% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 86.64% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 86.50% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.06% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.84% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.25% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.75% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.18% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.59% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.27% 96.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.24% 94.78%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.01% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.76% 90.08%

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.
Mangifera indica

Cross-Links

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PubChem 5319722
NPASS NPC190248