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
- 24991
- Core Entity Id
- 30974
- Source Entity Count
- 1
- Preferred Name
- Ludongnin j
- Name En
- Pubchem Id
- 10089928
- Smiles Canonical
- CC12CCCC3(C1C(OC2)OC)COC(=O)C45C3CCC(C4)C(=C)C5=O
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4500
- Inchikey
- USNFPPCRYZXOPG-NZMLZKADSA-N
- Inchi
- InChI=1S/C21H28O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h13-15,17H,1,4-11H2,2-3H3/t13-,14+,15-,17-,19+,20-,21+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O
- Cas Id
- Ob Score
- Mol Logp
- 2.8803
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ludongnin J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ludongnin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ludongnin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ludongnin j
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
(1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
623943-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
623943-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513646
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513646
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*(1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione623943-59-9CHEMBL513646
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033701
Npass
NPC41649
Tcmid
13065
Pub Chem
10089928
Tcmbank
TCMBANKIN038447
Etcm Ingredient
Ludongnin J
Itcmdb Generated
ITX-INGREDIENT-5562D80007FD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h13-15,17H,1,4-11H2,2-3H3/t13-,14+,15-,17-,19+,20-,21+/m1/s1
Mol Wt
360.4500000000002
Mol Log P
2.880300000000002
In Ch Ikey
USNFPPCRYZXOPG-NZMLZKADSA-N
Tcm Name
卢氏冬凌草
Tcm Name2
LU SHI DONG LING CAO
Mol2 Path
/TCM_database/2007_3d_all/13071.mol2
Reference
4732
Num Hdonors
0
Tcm Name En
Lushien Rabdosia*
Drug Likeness
0.409
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O
Canonical Smiles
CC12CCCC3(C1C(OC2)OC)COC(=O)C45C3CCC(C4)C(=C)C5=O
Herb Alias Names
(1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione(1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dioneCHEMBL513646623943-59-9
Molecular Weight
360.190
Molecular Weight
360.4 g/mol
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.675
Quantitative Estimate Of Drug Likeness（Qed）
0.409