Basic information
- CAS
38598-35-5- Standard SMILES
CC(C)C1=C2[C@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1- InChIKey
RGROGZCBGZBCAG-XNFNUYLZSA-N- Molecular formula
- C20H30O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.21949481
Overview
Cyathin A3 is a tricyclic diterpenoid. It has a role as a nerve growth factor stimulator.
Names & identifiers
- Preferred name
- Cyathin A3
- IUPAC
- (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
- English name
- (3aR)-1-Isopropyl-3aβ,5aα-dimethyl-6-hydroxy-6α,9α-epoxy-2,3,3a,4,5,5a,6,9,10,10aβ-decahydrocyclohepta[e]indene-8-methanol
- Molecular formula
- C20H30O3
- Molecular weight
- 318.45
Names & synonyms
Cyathin A3Cyathin A(3)DTXSID90331719(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta(e)inden-6-oneRefChem:129137DTXCID90282813C09079AC1L9C45CHEBI:3985Q27106279(3aR,5aR,9R,10aR)-9-Hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-3,3a,4,5,5a,9,10,10a-octahydrocyclohepta[e]inden-6(2H)-one
Show more names
Cyathin(3aR)-2,3,3a,4,5,5a,6,9,10,10aβ-Decahydro-6-hydroxy-3aβ,5aα-dimethyl-1-isopropyl-6α,9α-epoxycyclohept[e]indene-8-methanol(3aR)-1-Isopropyl-3aβ,5aα-dimethyl-6-hydroxy-6α,9α-epoxy-2,3,3a,4,5,5a,6,9,10,10aβ-decahydrocyclohepta[e]indene-8-methanol6,9-Epoxycyclohept[e]indene-8-methanol, 2,3,3a,4,5,5a,6,9,10,10a-decahydro-6-hydroxy-3a,5a-dimethyl-1-(1-methylethyl)-, (3aR,5aR,6R,9R,10aR)-
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 586
Physicochemical properties
- Boiling point
- 450.6 · 450.6±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 12.24 · 12.24±0.70(Predicted)
- FDA UNII
- 594 E1D10 · SX594E1D10
Chemistry & industry
Applications
UsesCyathin A3 has weak activity against Gram-positive bacteria, negative bacteria, actinomycetes and dermatophytes, and has anti-ischemia effect (improving cerebral ischemia in rat model)[1].
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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