CID 12082783

Details

Top
Internal ID c7a23939-589d-4672-bc98-1c66119814df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aS,6aR,6bS,8aS,9R,10S,12aS,14aS,14bS)-10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)C)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C)C)O
InChI InChI=1S/C30H50O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1
InChI Key SWXBCXVNBGHVGG-VKGQNDASSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.31
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
(4As,6aS,6aR,6bS,8aS,9R,10S,12aS,14aS,14bS)-10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid

2D Structure

Top
2D Structure of CID 12082783

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.5639 56.39%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8610 86.10%
OATP2B1 inhibitior - 0.5756 57.56%
OATP1B1 inhibitior + 0.9247 92.47%
OATP1B3 inhibitior + 0.9739 97.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6397 63.97%
P-glycoprotein inhibitior - 0.7825 78.25%
P-glycoprotein substrate - 0.8141 81.41%
CYP3A4 substrate + 0.6164 61.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.8826 88.26%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.9514 95.14%
CYP2D6 inhibition - 0.9754 97.54%
CYP1A2 inhibition - 0.8675 86.75%
CYP2C8 inhibition - 0.8219 82.19%
CYP inhibitory promiscuity - 0.9760 97.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6921 69.21%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9070 90.70%
Skin irritation + 0.6421 64.21%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5558 55.58%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.8069 80.69%
skin sensitisation - 0.5536 55.36%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7321 73.21%
Acute Oral Toxicity (c) III 0.7864 78.64%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding + 0.6110 61.10%
Glucocorticoid receptor binding + 0.7615 76.15%
Aromatase binding + 0.7233 72.33%
PPAR gamma + 0.5732 57.32%
Honey bee toxicity - 0.8490 84.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9843 98.43%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.38% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.11% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.93% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.59% 97.25%
CHEMBL2581 P07339 Cathepsin D 82.85% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.81% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.73% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.61% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 81.98% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.54% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.34% 94.45%

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.
Calophyllum calaba
Calophyllum inophyllum
Euonymus revolutus
Semialarium mexicanum

Cross-Links

Top
PubChem 12082783
LOTUS LTS0143087
wikiData Q104397502