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
- 20831
- Core Entity Id
- 26336
- Source Entity Count
- 1
- Preferred Name
- Guidongnin b
- Name En
- Pubchem Id
- 12067305
- Smiles Canonical
- CC1C2CCC3C4(CCCC5(C4C(=O)OC5)C)COC(=O)C3(C2)C1=O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- KVVWTQICVCAEKK-VWGMWKOWSA-N
- Inchi
- InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O
- Cas Id
- Ob Score
- Mol Logp
- 2.5143
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guidongnin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guidongnin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guidongnin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guidongnin b
Role
preferred
Source
itcmdb_public
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,7'aR,9R,10R)-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,7'aR,9R,10R)-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
596096-11-6
Role
alias
Source
HERB_v2
Preferred
No
Name
596096-11-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455057
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455057
Role
alias
Source
itcmdb_public
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,7'aR,9R,10R)-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-trione596096-11-6CHEMBL455057
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028542
Npass
NPC1882
Tcmid
9080
Pub Chem
12067305
Tcmbank
TCMBANKIN049477
Etcm Ingredient
Guidongnin B
Itcmdb Generated
ITX-INGREDIENT-27B418863146
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1
Mol Wt
346.4230000000001
Mol Log P
2.5143
In Ch Ikey
KVVWTQICVCAEKK-VWGMWKOWSA-N
Tcm Name
卢氏冬凌草
Tcm Name2
LU SHI DONG LING CAO
Mol2 Path
/TCM_database/2007_3d_all/09081.mol2
Reference
4067, 4732
Num Hdonors
0
Tcm Name En
Lushien Rabdosia*
Drug Likeness
0.498
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O
Canonical Smiles
CC1C2CCC3C4(CCCC5(C4C(=O)OC5)C)COC(=O)C3(C2)C1=O
Herb Alias Names
(1S,3'aR,5R,6S,7'aR,9R,10R)-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,7'aR,9R,10R)-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-trioneCHEMBL455057596096-11-6
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.731
Quantitative Estimate Of Drug Likeness（Qed）
0.498