(2R,4Ar,5R,6Ar,6As,6Br,8Ar,9R,12Ar,14Bs)-5-Hydroxy-2,9-Bis(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-10-Oxo-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-4A-Carboxylic Acid
Grundinformationen
- CAS
1332859-38-7- Standard-SMILES
C[C@@]1(CO)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
XRUBFYYNZLBFBN-JYGFFPNFSA-N- Summenformel
- C30H46O6
- Durchschnittliche Molmasse
- 502,7 g/mol
- Monoisotopische Masse
- 502,32943918
Überblick
16,23,29-trihydroxy-3-oxo-olean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane.
Namen und Bezeichner
- Bevorzugter Name
- (2R,4Ar,5R,6Ar,6As,6Br,8Ar,9R,12Ar,14Bs)-5-Hydroxy-2,9-Bis(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-10-Oxo-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-4A-Carboxylic Acid
- IUPAC
- (2R,4aR,5R,6aR,6aS,6bR,8aR,9R,12aR,14bS)-5-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Namen und Synonyme
RefChem:1049897(2R,4aR,5R,6aR,6aS,6bR,8aR,9R,12aR,14bS)-5-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid16,23,29-trihydroxy-3-oxo-olean-12-en-28-oic acidCHEMBL1910833CHEBI:69363DTXSID6011816671332859-38-7Q2713770216alpha,23,29-Trihydroxy-3-oxoolean-12-en-28-oic acid(16alpha)-16,23,29-trihydroxy-3-oxoolean-12-en-28-oic acid(4I+/-,16I+/-,20I+/-)-16,23,29-Trihydroxy-3-oxoolean-12-en-28-oic acid
Datenbank-Bezeichner
- CAS
1332859-38-7- PubChem CID
- 54671898
- DTXSID
DTXSID601181667- ChEMBL
CHEMBL1910833- ChEBI
CHEBI:69363- Nikkaji
- J2.990.276C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 115 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 1.010
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