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Dammarenediol

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 ff885fbb-f03b-4ad3-86e9-21d3f81d6156
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,8R,9R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)(C1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22?,23-,24+,25-,27-,28+,29+,30-/m0/s1
InChI Key NLHQJXWYMZLQJY-AXVVUFHWSA-N
Popularity 19 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.53
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(3S,5R,8R,9R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
14351-29-2
Dammar-24-ene-3,20-diol
DTXSID50931936
Dammar-24-ene-3,20-diol, (3beta)-
(20S)-Dammar-24-ene-3 beta,20-diol
Dammar-24-ene-3,20-diol, (3.beta.)-
A808335
(3S,5R,8R,9R,10R,14R)-17-((S)-1-Hydroxy-1,5-dimethyl-hex-4-enyl)-4,4,8,10,14-pentamethyl-hexadecahydro-cyclopenta[a]phenanthren-3-ol
(3S,5R,8R,9R,10R,14R)-17-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Dammarenediol

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 + 0.5093 50.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5382 53.82%
OATP2B1 inhibitior - 0.5788 57.88%
OATP1B1 inhibitior + 0.8867 88.67%
OATP1B3 inhibitior + 0.9518 95.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8731 87.31%
P-glycoprotein inhibitior - 0.5656 56.56%
P-glycoprotein substrate - 0.8971 89.71%
CYP3A4 substrate + 0.6674 66.74%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.7971 79.71%
CYP2C9 inhibition - 0.9264 92.64%
CYP2C19 inhibition - 0.8300 83.00%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.8797 87.97%
CYP2C8 inhibition - 0.6654 66.54%
CYP inhibitory promiscuity - 0.5189 51.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6070 60.70%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9296 92.96%
Skin irritation + 0.5379 53.79%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7537 75.37%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7166 71.66%
skin sensitisation + 0.5817 58.17%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8744 87.44%
Acute Oral Toxicity (c) III 0.5563 55.63%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.7167 71.67%
Thyroid receptor binding + 0.6994 69.94%
Glucocorticoid receptor binding + 0.7748 77.48%
Aromatase binding + 0.7690 76.90%
PPAR gamma + 0.6949 69.49%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9854 98.54%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.35% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.97% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.20% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.46% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.02% 94.75%
CHEMBL2581 P07339 Cathepsin D 86.00% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 84.10% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.06% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 83.55% 90.17%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.56% 94.01%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.54% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.30% 100.00%

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.
Ceriops tagal
Chrysanthemum morifolium
Dysoxylum beddomei
Dysoxylum macranthum
Dysoxylum malabaricum
Pistacia lentiscus
Pouteria caimito
Shorea robusta
Trixis grisebachii

Cross-Links

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PubChem 122880
LOTUS LTS0031035
wikiData Q105181348