Forrestin B

Details

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Internal ID 90e869a0-afa7-454f-9598-d197bd454595
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(C4=C)O)O)C)O
SMILES (Isomeric) CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)[C@@H](C4=C)O)O)C)O
InChI InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1
InChI Key PMZZXCPKAICNIA-XGNFGCHASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H36O8
Molecular Weight 452.50 g/mol
Exact Mass 452.24101810 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.94
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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CHEMBL513345

2D Structure

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2D Structure of Forrestin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.7777 77.77%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7325 73.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior - 0.2463 24.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7781 77.81%
P-glycoprotein inhibitior - 0.5858 58.58%
P-glycoprotein substrate - 0.6204 62.04%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.7951 79.51%
CYP2C9 inhibition - 0.8059 80.59%
CYP2C19 inhibition - 0.7661 76.61%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.8356 83.56%
CYP2C8 inhibition - 0.6240 62.40%
CYP inhibitory promiscuity - 0.9234 92.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6192 61.92%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.5280 52.80%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6128 61.28%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.6442 64.42%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6918 69.18%
Acute Oral Toxicity (c) I 0.4192 41.92%
Estrogen receptor binding + 0.7226 72.26%
Androgen receptor binding + 0.6277 62.77%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6380 63.80%
Aromatase binding + 0.7233 72.33%
PPAR gamma + 0.5814 58.14%
Honey bee toxicity - 0.6295 62.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9953 99.53%

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 97.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.50% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.48% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.39% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.31% 97.21%
CHEMBL2581 P07339 Cathepsin D 85.36% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.56% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.12% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.96% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.63% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.41% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%

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.
Isodon forrestii
Isodon nervosus

Cross-Links

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PubChem 44577281
NPASS NPC169270
LOTUS LTS0154090
wikiData Q104399354