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stoloniferone F

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 2ac29f0f-d420-42fb-9dc7-fe0bf8688ee2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (2R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,5,6,11-tetrahydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
SMILES (Canonical) CC(C)C(C)CCC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(=O)C(C=C4)O)C)O)O)O)C
SMILES (Isomeric) C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)[C@@H](C=C4)O)C)O)O)O)C
InChI InChI=1S/C28H46O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28(33)12-11-21(29)25(32)27(28,6)24(18)22(30)14-26(19,20)5/h11-12,15-24,29-31,33H,7-10,13-14H2,1-6H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,26+,27-,28-/m0/s1
InChI Key MCEHIUSRVOSOFI-PPEGKMTJSA-N
Popularity 1 reference 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) 98.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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2beta,5alpha,6beta,11alpha-tetrahydroxyergost-3-en-1-one
(2R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,5,6,11-tetrahydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
(2R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-((2R,5S)-5,6-dimethylheptan-2-yl)-2,5,6,11-tetrahydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta(a)phenanthren-1-one
RefChem:185808
475111-79-6
CHEMBL483848
CHEBI:169799
LMST01031092

2D Structure

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2D Structure of stoloniferone F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.7221 72.21%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7648 76.48%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8709 87.09%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4708 47.08%
P-glycoprotein inhibitior - 0.6077 60.77%
P-glycoprotein substrate + 0.6105 61.05%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8246 82.46%
CYP3A4 inhibition - 0.7980 79.80%
CYP2C9 inhibition - 0.8781 87.81%
CYP2C19 inhibition - 0.7521 75.21%
CYP2D6 inhibition - 0.9705 97.05%
CYP1A2 inhibition - 0.8036 80.36%
CYP2C8 inhibition - 0.7864 78.64%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6797 67.97%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9580 95.80%
Skin irritation + 0.6494 64.94%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4111 41.11%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5545 55.45%
skin sensitisation - 0.7435 74.35%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5527 55.27%
Acute Oral Toxicity (c) I 0.5071 50.71%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.6483 64.83%
Glucocorticoid receptor binding + 0.6554 65.54%
Aromatase binding + 0.6314 63.14%
PPAR gamma - 0.4896 48.96%
Honey bee toxicity - 0.7824 78.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9886 98.86%

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 96.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.28% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.48% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.40% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.71% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 86.32% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.11% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.60% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.79% 90.71%
CHEMBL1871 P10275 Androgen Receptor 83.53% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 83.30% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.69% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.03% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.15% 91.24%

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 11081071
LOTUS LTS0033209
wikiData Q76416605