Basic information
- CAS
10070-48-1- Standard SMILES
C=C(C)C1CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12- InChIKey
AJBZENLMTKDAEK-UHFFFAOYSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
Calenduladiol has been reported in Beyeria leschenaultii, Chuquiraga erinacea, and Pulicaria canariensis with data available.
Names & identifiers
- Preferred name
- Lup-20(29)-ene-3,16-diol
- IUPAC
- 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol
- English name
- CALENDULADIOL
- Molecular formula
- C30H50O2
- Molecular weight
- 442.7168
Names & synonyms
lup-20(29)-ene-3,16-diolDTXSID10905678RefChem:1088593DTXCID50133478010070-48-13a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diolCalendulaNSC92227KAA07048NSC133914NCI60_042039Thurberin
Show more names
CALENDULADIOLLup-20(29)-ene-3β,16β-diolLup-20(29)-ene-3,16-diol, (3β,16β)-Lup-20(29)-ene-3,16-diol, (3β,16β)- (9CI)
Database identifiers
- CAS
10070-48-1- PubChem CID
- 260656
- DTXSID
DTXSID10905678
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 801
Experimental & physicochemical properties
Dietary IngredientsCalendula
Physicochemical properties
- Melting point
- 218 · 218-219 °C
- Boiling point
- 518.1 · 518.1±33.0 °C(Predicted)
- Density
- 1.021 · 1.021±0.06 g/cm3(Predicted)
- pka
- 14.88 · 14.88±0.70(Predicted)
- FDA UNII
- 5 F669S8218 · 5F669S8218
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesCalenduladiol is a new triterpene diol from Calendula officinalis flowers. Calenduladiol is a triterpenoid that possesses valuable potential medicinal properties ranging from anti-microbial to anti-cancer properties.
Upstream & downstream products
Downstream products
Suppliers8 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
江苏永健医药科技有限公司17701422015 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
曼斯特（成都）生物科技有限公司18011593992 · [email protected]
BOC Sciences[email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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