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Isospongiadiol

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 0499c0cb-b5d0-461e-bffb-45e9a4aaa68f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
IUPAC Name (3bR,5aR,6S,8R,9aR,9bR)-8-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
SMILES (Canonical) CC12CCC3C(C1CCC4=COC=C24)(CC(C(=O)C3(C)CO)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=COC=C24)(C[C@H](C(=O)[C@]3(C)CO)O)C
InChI InChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,14-16,21-22H,4-8,11H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1
InChI Key IABIEQUOUAZLEJ-IVPKFJTLSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O4
Molecular Weight 332.40 g/mol
Exact Mass 332.19875937 g/mol
Topological Polar Surface Area (TPSA) 70.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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111139-69-6
(3bR,5aR,6S,8R,9aR,9bR)-8-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
(5alpha,9alpha,10beta)-2alpha-Hydroxy-4beta-(hydroxymethyl)-4,8beta-dimethyl-18-nor-16-oxaandrosta-13(17),14-diene-3-one
CHEMBL464149

2D Structure

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2D Structure of Isospongiadiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 + 0.7812 78.12%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7206 72.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 0.8845 88.45%
OCT2 inhibitior - 0.6859 68.59%
BSEP inhibitior + 0.7452 74.52%
P-glycoprotein inhibitior - 0.7647 76.47%
P-glycoprotein substrate - 0.7776 77.76%
CYP3A4 substrate + 0.6317 63.17%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate - 0.7246 72.46%
CYP3A4 inhibition - 0.6145 61.45%
CYP2C9 inhibition - 0.7958 79.58%
CYP2C19 inhibition - 0.8462 84.62%
CYP2D6 inhibition - 0.9472 94.72%
CYP1A2 inhibition - 0.6166 61.66%
CYP2C8 inhibition - 0.7372 73.72%
CYP inhibitory promiscuity - 0.8410 84.10%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9660 96.60%
Skin irritation - 0.5677 56.77%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5144 51.44%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6422 64.22%
skin sensitisation - 0.9079 90.79%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6542 65.42%
Acute Oral Toxicity (c) III 0.6167 61.67%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.6455 64.55%
Thyroid receptor binding + 0.6564 65.64%
Glucocorticoid receptor binding + 0.8274 82.74%
Aromatase binding + 0.7629 76.29%
PPAR gamma - 0.4869 48.69%
Honey bee toxicity - 0.8589 85.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9469 94.69%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.52% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.31% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.92% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.77% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.55% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.68% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.63% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.19% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.68% 93.99%
CHEMBL1871 P10275 Androgen Receptor 80.03% 96.43%

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 10336876
LOTUS LTS0121644
wikiData Q105036006