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[(2'S,3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate

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 53189f69-a17c-40ff-9501-4b29a013ee52
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name [(2'S,3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18?,19-,21-,22+,23+,24-,28-,29-,30+,31-/m0/s1
InChI Key SAYLZVSSPJIKMV-JQGLODCTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O5
Molecular Weight 498.70 g/mol
Exact Mass 498.33452456 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2'S,3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.6241 62.41%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7123 71.23%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.8745 87.45%
P-glycoprotein inhibitior + 0.6889 68.89%
P-glycoprotein substrate - 0.5177 51.77%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8989 89.89%
CYP3A4 inhibition + 0.5446 54.46%
CYP2C9 inhibition - 0.8027 80.27%
CYP2C19 inhibition - 0.9148 91.48%
CYP2D6 inhibition - 0.9511 95.11%
CYP1A2 inhibition - 0.7019 70.19%
CYP2C8 inhibition + 0.4583 45.83%
CYP inhibitory promiscuity - 0.8751 87.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5406 54.06%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9015 90.15%
Skin irritation + 0.6456 64.56%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5316 53.16%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5158 51.58%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8123 81.23%
Acute Oral Toxicity (c) III 0.4115 41.15%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.6411 64.11%
Thyroid receptor binding + 0.5237 52.37%
Glucocorticoid receptor binding + 0.8398 83.98%
Aromatase binding + 0.7820 78.20%
PPAR gamma + 0.7007 70.07%
Honey bee toxicity - 0.7261 72.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9931 99.31%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.20% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.53% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.67% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.60% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.40% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.59% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 88.57% 98.10%
CHEMBL299 P17252 Protein kinase C alpha 88.53% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.45% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.36% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.21% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.22% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.94% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.54% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.59% 91.19%
CHEMBL5028 O14672 ADAM10 82.14% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.47% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.40% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.02% 93.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.25% 82.50%

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 10649011
LOTUS LTS0164028
wikiData Q105249233