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3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 52319045-16d4-409f-80dc-b05344b919b6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O10/c1-17(19(3)15-35)7-8-18(2)25-27(39)28(40)30-33(25,5)12-10-24-32(4)11-9-20(13-21(32)22(36)14-34(24,30)41)44-31-29(42-6)26(38)23(37)16-43-31/h13,18-20,22-31,35-41H,1,7-12,14-16H2,2-6H3
InChI Key HIIKKCBWJRFJBP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O10
Molecular Weight 624.80 g/mol
Exact Mass 624.38734798 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.67
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7186 71.86%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6321 63.21%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.8767 87.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6009 60.09%
P-glycoprotein inhibitior + 0.6679 66.79%
P-glycoprotein substrate + 0.6333 63.33%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9140 91.40%
CYP2C9 inhibition - 0.8813 88.13%
CYP2C19 inhibition - 0.8450 84.50%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.8574 85.74%
CYP2C8 inhibition + 0.6447 64.47%
CYP inhibitory promiscuity - 0.9414 94.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6918 69.18%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.5770 57.70%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7093 70.93%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6946 69.46%
skin sensitisation - 0.9023 90.23%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9125 91.25%
Acute Oral Toxicity (c) III 0.3990 39.90%
Estrogen receptor binding + 0.7360 73.60%
Androgen receptor binding + 0.6950 69.50%
Thyroid receptor binding - 0.5710 57.10%
Glucocorticoid receptor binding + 0.6191 61.91%
Aromatase binding + 0.6775 67.75%
PPAR gamma + 0.6085 60.85%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9175 91.75%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.83% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.93% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.07% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.95% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.79% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.06% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.63% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.57% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 83.90% 95.93%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.10% 94.97%
CHEMBL2996 Q05655 Protein kinase C delta 83.06% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.28% 95.56%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.69% 95.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.61% 94.08%
CHEMBL5028 O14672 ADAM10 81.06% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 73128356
LOTUS LTS0010426
wikiData Q105028865