PlantaeDB Logo
Login Sign-up

(1R,2R,4S,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-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

Top
Internal ID 4b89b73a-671d-444d-9276-d438f7bafac4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,2R,4S,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3/t20-,24-,25+,26-,29+,30+/m0/s1
InChI Key UIKNKYMMENGHMR-XBTLXHJMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H46O2
Molecular Weight 438.70 g/mol
Exact Mass 438.349780706 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.40
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2R,4S,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6596 65.96%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6588 65.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9220 92.20%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9172 91.72%
P-glycoprotein inhibitior - 0.4612 46.12%
P-glycoprotein substrate - 0.5138 51.38%
CYP3A4 substrate + 0.6796 67.96%
CYP2C9 substrate - 0.5582 55.82%
CYP2D6 substrate + 0.4537 45.37%
CYP3A4 inhibition - 0.9477 94.77%
CYP2C9 inhibition - 0.7708 77.08%
CYP2C19 inhibition - 0.5144 51.44%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition + 0.8179 81.79%
CYP2C8 inhibition + 0.6072 60.72%
CYP inhibitory promiscuity - 0.8075 80.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5300 53.00%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9364 93.64%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7617 76.17%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8175 81.75%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8616 86.16%
Acute Oral Toxicity (c) III 0.6651 66.51%
Estrogen receptor binding + 0.8185 81.85%
Androgen receptor binding + 0.5882 58.82%
Thyroid receptor binding + 0.7216 72.16%
Glucocorticoid receptor binding + 0.8052 80.52%
Aromatase binding + 0.7368 73.68%
PPAR gamma + 0.7716 77.16%
Honey bee toxicity - 0.7140 71.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5451 54.51%
Fish aquatic toxicity + 0.9883 98.83%

Targets

Top

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 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.13% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.70% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.31% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.80% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.31% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.93% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.30% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.24% 96.38%
CHEMBL2581 P07339 Cathepsin D 87.15% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.85% 82.69%
CHEMBL4040 P28482 MAP kinase ERK2 85.53% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.29% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.20% 89.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.59% 99.18%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.61% 89.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.53% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.51% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.02% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.98% 92.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.67% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 80.53% 95.93%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.07% 95.56%

Plants that contains it

Top
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.
Calocedrus formosana
Glaucium oxylobum

Cross-Links

Top
PubChem 11553935
NPASS NPC113170
LOTUS LTS0240009
wikiData Q105273418