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Epigermanidiol

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 5ee2c7c7-d3b5-43bf-a553-9789c3c769df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-2,3-diol
SMILES (Canonical) CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C
InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h17,19,21-24,31-32H,9-16,18H2,1-8H3/t19-,21-,22+,23-,24+,27-,28+,29-,30-/m1/s1
InChI Key CZZAATCPIWGYJB-AIAIBBELSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.14
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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10179-23-4
(2R,3R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-2,3-diol
SCHEMBL5796340

2D Structure

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2D Structure of Epigermanidiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.4903 49.03%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6810 68.10%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.8863 88.63%
OATP1B3 inhibitior + 0.9779 97.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.5654 56.54%
P-glycoprotein inhibitior - 0.7881 78.81%
P-glycoprotein substrate - 0.7884 78.84%
CYP3A4 substrate + 0.6357 63.57%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.7286 72.86%
CYP3A4 inhibition - 0.8666 86.66%
CYP2C9 inhibition - 0.8720 87.20%
CYP2C19 inhibition - 0.6489 64.89%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.8385 83.85%
CYP2C8 inhibition - 0.6670 66.70%
CYP inhibitory promiscuity - 0.8508 85.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9524 95.24%
Skin irritation + 0.5102 51.02%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4786 47.86%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7258 72.58%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6617 66.17%
Acute Oral Toxicity (c) III 0.7197 71.97%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.7126 71.26%
Thyroid receptor binding + 0.6563 65.63%
Glucocorticoid receptor binding + 0.8283 82.83%
Aromatase binding + 0.7122 71.22%
PPAR gamma - 0.5109 51.09%
Honey bee toxicity - 0.8108 81.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9819 98.19%

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 94.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.49% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.27% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.43% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.79% 90.17%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.70% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.80% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.74% 92.94%
CHEMBL2581 P07339 Cathepsin D 81.15% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.17% 85.30%

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.
Marsypianthes chamaedrys

Cross-Links

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PubChem 69569298
LOTUS LTS0247949
wikiData Q104973275