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Inotodiol

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 03526c9c-1cc2-42cd-8457-5970b95769ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](CC=C(C)C)O
InChI InChI=1S/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-32H,10-18H2,1-8H3/t20-,21+,24+,25-,26-,28+,29+,30-/m0/s1
InChI Key KKWJCGCIAHLFNE-KFPHZHIMSA-N
Popularity 31 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.80

Synonyms

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35963-37-2
DTXSID10957379
(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,5R,10S,13R,14R,17R)-17-((2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol
RefChem:148389
DTXCID601527641
(22R)-5alpha-Lanosta-8,24-diene-3beta,22-diol
CHEMBL449088
orb1705530
SCHEMBL24065966
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Inotodiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.21% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.55% 91.11%
CHEMBL240 Q12809 HERG 93.43% 89.76%
CHEMBL226 P30542 Adenosine A1 receptor 91.43% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.56% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.89% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.77% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.84% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.23% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.44% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.04% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.97% 91.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.84% 95.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.42% 83.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.03% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44422314
LOTUS LTS0080045
wikiData Q15634152