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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21385
- Core Entity Id
- 26957
- Source Entity Count
- 1
- Preferred Name
- Hexaacetyl catalpol
- Name En
- Pubchem Id
- 5705522
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(C4C3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C27H34O16
- Molecular Weight
- 614.5530
- Inchikey
- OSSHOTLYZGBYFR-IVMMKFTPSA-N
- Inchi
- InChI=1S/C27H34O16/c1-11(28)35-9-18-21(38-14(4)31)22(39-15(5)32)23(40-16(6)33)26(41-18)42-25-19-17(7-8-34-25)20(37-13(3)30)24-27(19,43-24)10-36-12(2)29/h7-8,17-26H,9-10H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](C=CO2)[C@@H]([C@H]4[C@@]3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.1655
- Num H Donors
- 0
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexaacetyl Catalpol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hexaacetyl Catalpol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexaacetyl catalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexaacetyl catalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexaacetyl catalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hexaacetyl catalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS004907185
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS004907185
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502128
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502128
Role
alias
Source
HERB_v2
Preferred
No
Name
Per-O-acetylcatalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Per-O-acetylcatalpol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS004907185CHEMBL502128Per-O-acetylcatalpol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029239
Npass
NPC169473
Tcmid
9475
Sym Map
SMIT24408
Pub Chem
5705522
Tcmbank
TCMBANKIN050018
Etcm Ingredient
Hexaacetyl catalpol
Itcmdb Generated
ITX-INGREDIENT-6AFE0B676B34ITX-INGREDIENT-D6831454920E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H34O16/c1-11(28)35-9-18-21(38-14(4)31)22(39-15(5)32)23(40-16(6)33)26(41-18)42-25-19-17(7-8-34-25)20(37-13(3)30)24-27(19,43-24)10-36-12(2)29/h7-8,17-26H,9-10H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
Mol Wt
614.5530000000003
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(C4C3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Mol Log P
-0.1654999999999951
Version
v2
In Ch Ikey
OSSHOTLYZGBYFR-IVMMKFTPSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09476.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.178
Num Hacceptors
16
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](C=CO2)[C@@H]([C@H]4[C@@]3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(C4C3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Herb Alias Names
Per-O-acetylcatalpolCHEMBL502128AKOS004907185
Molecular Weight
614.180
Molecular Formula
C27H34O16
Molecular Formula
C27H34O16
Molecular Formula
C27H34O16
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.178