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Trichodermol

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 532be94e-9a22-4bfd-89d6-bb7431f0e503
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
SMILES (Canonical) CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)O)C)C
SMILES (Isomeric) CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)C
InChI InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1
InChI Key XSUVNTHNQMGPIL-LACSLYJWSA-N
Popularity 78 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 42.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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2198-93-8
709J50QEIQ
12,13-Epoxytrichothec-9-en-4-beta-ol
(4-beta)-12,13-Epoxytrichothec-9-en-4-ol
(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
Trichothec-9-en-4-ol, 12,13-epoxy-, (4-beta)-
(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-11-ol
RefChem:191166
1',2',5'-trimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-11'-ol
Roridin C
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Trichodermol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 + 0.7806 78.06%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5026 50.26%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8903 89.03%
OATP1B3 inhibitior + 0.9734 97.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6527 65.27%
P-glycoprotein inhibitior - 0.9360 93.60%
P-glycoprotein substrate - 0.7160 71.60%
CYP3A4 substrate + 0.5949 59.49%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.7283 72.83%
CYP3A4 inhibition - 0.9191 91.91%
CYP2C9 inhibition - 0.7997 79.97%
CYP2C19 inhibition - 0.8189 81.89%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition - 0.7023 70.23%
CYP2C8 inhibition - 0.6847 68.47%
CYP inhibitory promiscuity - 0.9379 93.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5784 57.84%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9483 94.83%
Skin irritation - 0.5685 56.85%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7448 74.48%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6659 66.59%
skin sensitisation - 0.7868 78.68%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6597 65.97%
Acute Oral Toxicity (c) III 0.3937 39.37%
Estrogen receptor binding + 0.6657 66.57%
Androgen receptor binding + 0.6454 64.54%
Thyroid receptor binding + 0.5861 58.61%
Glucocorticoid receptor binding - 0.5263 52.63%
Aromatase binding + 0.5599 55.99%
PPAR gamma - 0.4861 48.61%
Honey bee toxicity - 0.7789 77.89%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8765 87.65%

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 95.54% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.13% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.99% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.94% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.29% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.28% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.03% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.84% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%

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 12315016
LOTUS LTS0149508
wikiData Q26840798