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(4bS,8aS,10S)-10-[[(4aR,5R,8S,8aS)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

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 7e87934a-c36c-48db-aab4-74ba42c20466
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4bS,8aS,10S)-10-[[(4aR,5R,8S,8aS)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILES (Canonical) CC(C)C1CCC(C2C1C=C(CC2)CC3CC4C(CCCC4(C5=CC(=C(C=C35)C(C)C)O)C)(C)C)(C)O
SMILES (Isomeric) CC(C)[C@@H]1CC[C@@]([C@H]2[C@@H]1C=C(CC2)C[C@@H]3C[C@@H]4[C@](CCCC4(C)C)(C5=CC(=C(C=C35)C(C)C)O)C)(C)O
InChI InChI=1S/C35H54O2/c1-21(2)25-12-15-35(8,37)29-11-10-23(17-28(25)29)16-24-18-32-33(5,6)13-9-14-34(32,7)30-20-31(36)26(22(3)4)19-27(24)30/h17,19-22,24-25,28-29,32,36-37H,9-16,18H2,1-8H3/t24-,25+,28-,29-,32+,34-,35-/m1/s1
InChI Key ZBJRPMGEEOSMIM-CYPMNZFESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O2
Molecular Weight 506.80 g/mol
Exact Mass 506.412380961 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.50
Atomic LogP (AlogP) 9.25
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4bS,8aS,10S)-10-[[(4aR,5R,8S,8aS)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5349 53.49%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7519 75.19%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.6271 62.71%
P-glycoprotein substrate + 0.6098 60.98%
CYP3A4 substrate + 0.7060 70.60%
CYP2C9 substrate + 0.6484 64.84%
CYP2D6 substrate - 0.6679 66.79%
CYP3A4 inhibition - 0.5940 59.40%
CYP2C9 inhibition - 0.8455 84.55%
CYP2C19 inhibition + 0.5116 51.16%
CYP2D6 inhibition - 0.9056 90.56%
CYP1A2 inhibition + 0.6544 65.44%
CYP2C8 inhibition + 0.7629 76.29%
CYP inhibitory promiscuity + 0.6640 66.40%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7111 71.11%
Carcinogenicity (trinary) Non-required 0.6311 63.11%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7399 73.99%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5321 53.21%
skin sensitisation - 0.5392 53.92%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8056 80.56%
Acute Oral Toxicity (c) III 0.7431 74.31%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.6984 69.84%
Thyroid receptor binding + 0.6773 67.73%
Glucocorticoid receptor binding + 0.8744 87.44%
Aromatase binding + 0.7772 77.72%
PPAR gamma + 0.6415 64.15%
Honey bee toxicity - 0.7714 77.14%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9973 99.73%

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 99.03% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.78% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 94.97% 91.76%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.96% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 92.54% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.83% 94.45%
CHEMBL261 P00915 Carbonic anhydrase I 88.79% 96.76%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.04% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.01% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.28% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.99% 99.15%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.94% 91.03%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 85.78% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.72% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.38% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.16% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.64% 96.77%

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.
Cryptomeria japonica

Cross-Links

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PubChem 163101212
LOTUS LTS0031663
wikiData Q105370662