Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20292
- Core Entity Id
- 25735
- Source Entity Count
- 1
- Preferred Name
- Glaucocalyxin d
- Name En
- Pubchem Id
- 168007004
- Smiles Canonical
- CC(=O)OC1CC2C(C(=O)CCC2(C3C14C(C(CC3)C(=C)C4=O)O)C)(C)C
- Molecular Formula
- C22H30O5
- Molecular Weight
- 374.4770
- Inchikey
- FFGVENBOZJZUNS-UVJXNXQRSA-N
- Inchi
- InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(27-12(2)23)22(14,18(11)25)19(13)26/h13-15,17,19,26H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19?,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@H]2[C@@](CCC(=O)C2(C)C)([C@H]3[C@]14C([C@@H](CC3)C(=C)C4=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8458
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaucocalyxin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glaucocalyxin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glaucocalyxin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
兰萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAN E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bluesepal Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
140671-02-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
140671-02-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0105211
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0105211
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7205
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7205
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4S,9R,10S,13S)-16-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4S,9R,10S,13S)-16-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
兰萼香茶菜LAN E XIANG CHA CAIBluesepal Rabdosia*140671-02-9CS-0105211HY-N7205[(1S,2R,4S,9R,10S,13S)-16-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027881
Tcmid
8517
Pub Chem
168007004
Tcmbank
TCMBANKIN039205
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(27-12(2)23)22(14,18(11)25)19(13)26/h13-15,17,19,26H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19?,21-,22-/m0/s1
Mol Wt
374.4770000000002
Mol Log P
2.845800000000001
In Ch Ikey
FFGVENBOZJZUNS-UVJXNXQRSA-N
Tcm Name
兰萼香茶菜
Tcm Name2
LAN E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/08518.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Bluesepal Rabdosia*
Drug Likeness
0.564
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]1C[C@H]2[C@@](CCC(=O)C2(C)C)([C@H]3[C@]14C([C@@H](CC3)C(=C)C4=O)O)C
Canonical Smiles
CC(=O)OC1CC2C(C(=O)CCC2(C3C14C(C(CC3)C(=C)C4=O)O)C)(C)C
Herb Alias Names
140671-02-9HY-N7205CS-0105211[(1S,2R,4S,9R,10S,13S)-16-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Molecular Formula
C22H30O5
Num Rotatable Bonds
1