precursor

Showing entry for Betulinic acid

Identification

PhytoHub ID
PHUB000163
Name
Betulinic acid
Synonyms
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2
  • Betulic acid
  • Gratiolone
  • Mairin
  • Melaleucin
  • Platanol
  • Platanolic acid
CAS Number
Not Available
Average Mass
456.711
Monoisotopic Mass
456.360345406
Chemical Formula
C30H48O3
IUPAC Name
(1R,2R,5S,8R,14R,17S)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid
InChI Key
QGJZLNKBHJESQX-UOTMTCHLSA-N
InChI Identifier
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23-,24?,27-,28+,29+,30-/m0/s1
SMILES
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
2.04e-04 g/l
LogS (ALOGPS)
-6.35
LogP (ALOGPS)
5.34
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
132.62549999999996
Polarizability
54.635514900643784
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.8351229684482065
pKa (strongest acidic)
4.748313577998887
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

No metabolism information available

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