Pachydictyol A

Details

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Internal ID 84847cd6-e155-4920-9bf7-c9ad9c9d4b9d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids
IUPAC Name (3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
SMILES (Canonical) CC1=CCC2C1C(C(CCC2=C)C(C)CCC=C(C)C)O
SMILES (Isomeric) CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@H](C)CCC=C(C)C)O
InChI InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,10,14,17-21H,4,6,8-9,11-12H2,1-3,5H3/t14-,17+,18+,19-,20-/m1/s1
InChI Key KFIZBQZEEKZCAT-RBUQIHAASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O
Molecular Weight 288.50 g/mol
Exact Mass 288.245315640 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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50299-47-3
CHEBI:80771
4-Azulenol, 5-(1,5-dimethyl-4-hexenyl)-1,3a,4,5,6,7,8,8a-octahydro-3-methyl-8-methylene-, (3aS-(3aalpha,4alpha,5alpha(S*),8abeta))-
CHEMBL1652216
SCHEMBL17336020
DTXSID00198299
Q27149821
(3aS,4R,5S,8aR)-5-[(1R)-1,5-dimethylhex-4-enyl]-3-methyl-8-methylene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
4-Azulenol, 5-[(1R)-1,5-dimethyl-4-hexenyl]-1,3a,4,5,6,7,8,8a-octahydro-3-methyl-8-methylene-, (3aS,4R,5S,8aR)-

2D Structure

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2D Structure of Pachydictyol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.7657 76.57%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.4151 41.51%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.8575 85.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5530 55.30%
P-glycoprotein inhibitior - 0.7068 70.68%
P-glycoprotein substrate - 0.7249 72.49%
CYP3A4 substrate + 0.5198 51.98%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate + 0.3479 34.79%
CYP3A4 inhibition - 0.8317 83.17%
CYP2C9 inhibition - 0.6875 68.75%
CYP2C19 inhibition - 0.7544 75.44%
CYP2D6 inhibition - 0.9065 90.65%
CYP1A2 inhibition - 0.5212 52.12%
CYP2C8 inhibition - 0.8754 87.54%
CYP inhibitory promiscuity - 0.6481 64.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6423 64.23%
Eye corrosion - 0.9409 94.09%
Eye irritation - 0.9159 91.59%
Skin irritation + 0.5210 52.10%
Skin corrosion - 0.8918 89.18%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6747 67.47%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation + 0.6929 69.29%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6004 60.04%
Acute Oral Toxicity (c) III 0.6657 66.57%
Estrogen receptor binding - 0.5464 54.64%
Androgen receptor binding + 0.5486 54.86%
Thyroid receptor binding - 0.5186 51.86%
Glucocorticoid receptor binding - 0.4666 46.66%
Aromatase binding - 0.8808 88.08%
PPAR gamma - 0.6415 64.15%
Honey bee toxicity - 0.8661 86.61%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL3359 P21462 Formyl peptide receptor 1 93.37% 93.56%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.69% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 89.65% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 89.34% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 88.69% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.25% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.82% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.32% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.08% 96.09%
CHEMBL1871 P10275 Androgen Receptor 83.21% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.29% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.28% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.01% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.94% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.13% 95.58%

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.
Dendrobium densiflorum
Polygonatum kingianum

Cross-Links

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PubChem 122837
NPASS NPC279200
LOTUS LTS0184228
wikiData Q27149821