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
- 24501
- Core Entity Id
- 30422
- Source Entity Count
- 1
- Preferred Name
- Liangshanin a
- Name En
- Pubchem Id
- 137706110
- Smiles Canonical
- CC1(C2CC(C34C(C2(C=CC1=O)C)CCC(C3O)C(=C)C4=O)O)C
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- CNTXARLHZHVLRV-MJTHGBBVSA-N
- Inchi
- InChI=1S/C20H26O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h7-8,11-13,15,17,22,24H,1,5-6,9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@@]12C=CC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0510
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liangshanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liangshanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liangshanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
凉山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIANG SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liangshan Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Liangshanin A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Liangshanin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
122717-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
122717-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961898
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961898
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10245
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10245
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
凉山香茶菜LIANG SHAN XIANG CHA CAILiangshan Rabdosia(-)-Liangshanin A(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione122717-54-8AKOS032961898FS-10245
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033058
Tcmid
12733
Pub Chem
13770611091886223
Tcmbank
TCMBANKIN040378
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h7-8,11-13,15,17,22,24H,1,5-6,9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
Mol Wt
330.4240000000001
Mol Log P
2.051
In Ch Ikey
CNTXARLHZHVLRV-MJTHGBBVSA-N
Tcm Name
凉山香茶菜
Tcm Name2
LIANG SHAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12739.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Liangshan Rabdosia
Drug Likeness
0.667
Num Hacceptors
4
Isomeric Smiles
C[C@@]12C=CC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C
Canonical Smiles
CC1(C2CC(C34C(C2(C=CC1=O)C)CCC(C3O)C(=C)C4=O)O)C
Herb Alias Names
122717-54-8(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione(-)-Liangshanin AAKOS032961898FS-10245
Molecular Weight
330.4 g/mol
Molecular Formula
C20H26O4
Num Rotatable Bonds
0