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(4S,6R,7S,8R,9S,13S,15R,16R)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-15,16-diol

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 2dea9dd6-7836-4045-b156-8ff119c0e662
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furostanes and derivatives
IUPAC Name (4S,6R,7S,8R,9S,13S,15R,16R)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-15,16-diol
SMILES (Canonical) CC1C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)O)O)C)C)CCC(C)CO
SMILES (Isomeric) C[C@@H]1[C@H](O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(C[C@H]([C@@H](C5)O)O)C)C)CC[C@H](C)CO
InChI InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3/t15-,16+,17?,18?,19?,20?,21+,22+,23+,24-,25-,26-,27-/m0/s1
InChI Key SVWCNSPVVPYDOJ-SAQKARHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O4
Molecular Weight 434.70 g/mol
Exact Mass 434.33960994 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.40
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,6R,7S,8R,9S,13S,15R,16R)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-15,16-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9586 95.86%
Caco-2 - 0.6765 67.65%
Blood Brain Barrier - 0.5615 56.15%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6200 62.00%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6333 63.33%
BSEP inhibitior - 0.7638 76.38%
P-glycoprotein inhibitior - 0.6425 64.25%
P-glycoprotein substrate - 0.5675 56.75%
CYP3A4 substrate + 0.7306 73.06%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.7247 72.47%
CYP3A4 inhibition - 0.6416 64.16%
CYP2C9 inhibition - 0.8433 84.33%
CYP2C19 inhibition - 0.8534 85.34%
CYP2D6 inhibition - 0.9560 95.60%
CYP1A2 inhibition - 0.8274 82.74%
CYP2C8 inhibition - 0.7676 76.76%
CYP inhibitory promiscuity - 0.9223 92.23%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9433 94.33%
Skin irritation - 0.5789 57.89%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.7148 71.48%
Human Ether-a-go-go-Related Gene inhibition - 0.4232 42.32%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6046 60.46%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8240 82.40%
Acute Oral Toxicity (c) III 0.5492 54.92%
Estrogen receptor binding + 0.6213 62.13%
Androgen receptor binding + 0.6327 63.27%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.7248 72.48%
Aromatase binding + 0.7017 70.17%
PPAR gamma + 0.5237 52.37%
Honey bee toxicity - 0.7610 76.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8497 84.97%

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 98.28% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.02% 89.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.52% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.30% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 94.69% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL204 P00734 Thrombin 92.81% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.50% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.46% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.89% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.48% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.33% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 89.17% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 88.88% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 86.92% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 85.75% 95.42%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.58% 98.46%
CHEMBL221 P23219 Cyclooxygenase-1 85.41% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 84.74% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.43% 94.45%
CHEMBL233 P35372 Mu opioid receptor 82.69% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.37% 95.36%
CHEMBL242 Q92731 Estrogen receptor beta 81.31% 98.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.00% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.82% 96.77%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.75% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.64% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.61% 92.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.44% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.05% 82.69%

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 162817040
LOTUS LTS0140877
wikiData Q105262487