Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20832
- Core Entity Id
- 26337
- Source Entity Count
- 1
- Preferred Name
- Guidongnin c
- Name En
- Pubchem Id
- 12067306
- Smiles Canonical
- CC1C2CC(C3C4(CCCC5(C4C(=O)OC5)C)COC(=O)C3(C2)C1=O)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- UJOVIPONWVKELP-BHVIDLPJSA-N
- Inchi
- InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h10-14,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2C[C@H]([C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4851
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guidongnin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guidongnin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guidongnin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guidongnin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
卢氏冬凌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHI DONG LING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lushien Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
93377-70-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
93377-70-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462455
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462455
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
卢氏冬凌草LU SHI DONG LING CAOLushien Rabdosia*(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione93377-70-9CHEMBL462455
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028543
Npass
NPC200580
Tcmid
9081
Pub Chem
12067306
Tcmbank
TCMBANKIN043161
Etcm Ingredient
Guidongnin C
Itcmdb Generated
ITX-INGREDIENT-3887F5E38FD9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h10-14,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,18+,19-,20+/m1/s1
Mol Wt
362.4220000000001
Mol Log P
1.4851
In Ch Ikey
UJOVIPONWVKELP-BHVIDLPJSA-N
Tcm Name
卢氏冬凌草
Tcm Name2
LU SHI DONG LING CAO
Mol2 Path
/TCM_database/2007_3d_all/09082.mol2
Reference
4732
Num Hdonors
1
Tcm Name En
Lushien Rabdosia*
Drug Likeness
0.519
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@@H]2C[C@H]([C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O)O
Canonical Smiles
CC1C2CC(C3C4(CCCC5(C4C(=O)OC5)C)COC(=O)C3(C2)C1=O)O
Herb Alias Names
(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trioneCHEMBL46245593377-70-9
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.417
Quantitative Estimate Of Drug Likeness（Qed）
0.519