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Hippuristanol

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 bd6aafac-1371-45c4-a95d-fe98c6319118
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives
IUPAC Name (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
SMILES (Canonical) CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CCC(C6)O)C)O)C)(C)O)OC1(C)C
SMILES (Isomeric) C[C@H]1C[C@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(C)O)OC1(C)C
InChI InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1
InChI Key HPHXKNOXVBFETI-SHCCRYCOSA-N
Popularity 56 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O5
Molecular Weight 462.70 g/mol
Exact Mass 462.33452456 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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Desacetoxyhippurin 1
80442-78-0
(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
45PK2NS4NQ
SCHEMBL1374807
CHEMBL1098427
DTXSID50433627
HPHXKNOXVBFETI-SHCCRYCOSA-N
BDBM50235738
Q10861089
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Hippuristanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9670 96.70%
Caco-2 - 0.6331 63.31%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6553 65.53%
OATP2B1 inhibitior - 0.5786 57.86%
OATP1B1 inhibitior + 0.8984 89.84%
OATP1B3 inhibitior + 0.8168 81.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.7076 70.76%
P-glycoprotein inhibitior - 0.6639 66.39%
P-glycoprotein substrate + 0.5927 59.27%
CYP3A4 substrate + 0.7255 72.55%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.7810 78.10%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.9099 90.99%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9673 96.73%
CYP1A2 inhibition - 0.7885 78.85%
CYP2C8 inhibition + 0.4690 46.90%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4780 47.80%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.5136 51.36%
Skin corrosion - 0.8871 88.71%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6476 64.76%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6033 60.33%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) I 0.4668 46.68%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding + 0.7099 70.99%
Thyroid receptor binding + 0.6371 63.71%
Glucocorticoid receptor binding + 0.7469 74.69%
Aromatase binding + 0.7735 77.35%
PPAR gamma + 0.5558 55.58%
Honey bee toxicity - 0.6893 68.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9481 94.81%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2052028 P60842 Eukaryotic initiation factor 4A-I 204 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.96% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.47% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 92.12% 90.17%
CHEMBL204 P00734 Thrombin 91.66% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.89% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.85% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.09% 89.05%
CHEMBL1871 P10275 Androgen Receptor 88.82% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 87.99% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.89% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.82% 92.94%
CHEMBL237 P41145 Kappa opioid receptor 85.05% 98.10%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.62% 98.46%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.08% 92.86%
CHEMBL259 P32245 Melanocortin receptor 4 83.01% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.00% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.36% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.39% 91.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.11% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.94% 95.50%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.90% 91.23%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.25% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.01% 97.31%

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.
Valeriana jatamansi

Cross-Links

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PubChem 9981822
NPASS NPC161928
ChEMBL CHEMBL1098427
LOTUS LTS0007661
wikiData Q105031708