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(1S,4R,5R,6S,9S,11S,12S,15S,16S,20S)-7-hydroxy-7-[(4R)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicos-18-en-17-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 538ddd56-e28f-47fd-9f44-8b906651d3c5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,4R,5R,6S,9S,11S,12S,15S,16S,20S)-7-hydroxy-7-[(4R)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicos-18-en-17-one
SMILES (Canonical) CC1C2CCC3C4(CC5C(C4(CCC36C2(C6)C=CC1=O)C)C(C(O5)(C(C)C(=C)C(C)CO)O)C)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@H]3[C@@]4(C[C@H]5[C@@H]([C@]4(CC[C@@]36[C@@]2(C6)C=CC1=O)C)[C@@H](C(O5)(C(C)C(=C)[C@@H](C)CO)O)C)C
InChI InChI=1S/C31H46O4/c1-17(15-32)18(2)20(4)31(34)21(5)26-24(35-31)14-28(7)25-9-8-22-19(3)23(33)10-11-29(22)16-30(25,29)13-12-27(26,28)6/h10-11,17,19-22,24-26,32,34H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20?,21-,22-,24-,25-,26-,27+,28-,29+,30-,31?/m0/s1
InChI Key SAOBYZGYGWWLDV-PYAUHCBKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H46O4
Molecular Weight 482.70 g/mol
Exact Mass 482.33960994 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,5R,6S,9S,11S,12S,15S,16S,20S)-7-hydroxy-7-[(4R)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicos-18-en-17-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.6577 65.77%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6638 66.38%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9514 95.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7999 79.99%
P-glycoprotein inhibitior - 0.4646 46.46%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.5056 50.56%
CYP2C9 inhibition - 0.8331 83.31%
CYP2C19 inhibition - 0.8366 83.66%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.6600 66.00%
CYP2C8 inhibition + 0.4523 45.23%
CYP inhibitory promiscuity - 0.7374 73.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9572 95.72%
Skin irritation + 0.5106 51.06%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6140 61.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4750 47.50%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6321 63.21%
skin sensitisation - 0.8400 84.00%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7396 73.96%
Acute Oral Toxicity (c) III 0.6665 66.65%
Estrogen receptor binding + 0.7624 76.24%
Androgen receptor binding + 0.7569 75.69%
Thyroid receptor binding + 0.6664 66.64%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.7290 72.90%
PPAR gamma + 0.6435 64.35%
Honey bee toxicity - 0.7977 79.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.08% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.14% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.73% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.75% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.49% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.58% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.57% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.82% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.22% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.26% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.20% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.91% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.62% 82.69%

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.
Neoboutonia melleri

Cross-Links

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PubChem 57393563
LOTUS LTS0145856
wikiData Q105248987