PlantaeDB Logo
Login Sign-up

Bacterioruberin

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 7bc96698-1bab-40f5-95e5-fecc24a2fcb9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
SMILES (Canonical) CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O
SMILES (Isomeric) C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)\C)\C
InChI InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1
InChI Key UVCQMCCIAHQDAF-RNTVPSGKSA-N
Popularity 37 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H76O4
Molecular Weight 741.10 g/mol
Exact Mass 740.57436090 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 13.70
Atomic LogP (AlogP) 12.43
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 22

Synonyms

Top
32719-43-0
(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
CHEBI:49388
DTXSID201316959
Q15478206
(2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-gamma,gamma-carotene-1,1'-diol
(2S,2'S)-2,2'-Bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-y,y-carotene-1,1'-diol
(5S,,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
psi,psi-Carotene, 3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-hydroxy-3-methylbutyl)-, (2S,2'S)-

2D Structure

Top
2D Structure of Bacterioruberin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9637 96.37%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4438 44.38%
OATP2B1 inhibitior + 0.5741 57.41%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.9567 95.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.7620 76.20%
P-glycoprotein substrate - 0.8433 84.33%
CYP3A4 substrate - 0.5283 52.83%
CYP2C9 substrate - 0.7880 78.80%
CYP2D6 substrate - 0.7952 79.52%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.8583 85.83%
CYP2C19 inhibition - 0.8369 83.69%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8218 82.18%
CYP2C8 inhibition - 0.9201 92.01%
CYP inhibitory promiscuity - 0.7482 74.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6806 68.06%
Eye corrosion - 0.9100 91.00%
Eye irritation - 0.9002 90.02%
Skin irritation + 0.6183 61.83%
Skin corrosion - 0.8986 89.86%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9084 90.84%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation + 0.7250 72.50%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.8444 84.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.6145 61.45%
Acute Oral Toxicity (c) III 0.6453 64.53%
Estrogen receptor binding + 0.7962 79.62%
Androgen receptor binding - 0.5964 59.64%
Thyroid receptor binding + 0.6688 66.88%
Glucocorticoid receptor binding + 0.6951 69.51%
Aromatase binding - 0.4836 48.36%
PPAR gamma + 0.7245 72.45%
Honey bee toxicity - 0.7768 77.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7094 70.94%

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
CHEMBL2581 P07339 Cathepsin D 87.96% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.49% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 85.87% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 82.15% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.24% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 81.09% 97.64%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.75% 91.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.44% 93.56%

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.
There are no matching plants.

Cross-Links

Top
PubChem 6441558
LOTUS LTS0222830
wikiData Q15478206