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
- 31562
- Core Entity Id
- 38269
- Source Entity Count
- 1
- Preferred Name
- Rabdoternin d
- Name En
- Pubchem Id
- 44445758
- Smiles Canonical
- CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4O)C(=C)C5O)O)O)(C)C
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.4910
- Inchikey
- SCQGHCFEGSHMDK-WFAOESQHSA-N
- Inchi
- InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7382
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoternin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdoternin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoternin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoternin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
旱生香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN SHENG XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dry-living Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
155969-81-6
Role
alias
Source
HERB_v2
Preferred
No
Name
155969-81-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL253547
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253547
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
旱生香茶菜HAN SHENG XIANG CHA CAIDry-living Rabdosia155969-81-6CHEMBL253547
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041873
Npass
NPC31085
Tcmid
18489
Pub Chem
44445758
Tcmbank
TCMBANKIN041941
Etcm Ingredient
Rabdoternin D
Itcmdb Generated
ITX-INGREDIENT-DD69A1174250
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
Mol Wt
408.4910000000001
Mol Log P
0.7382
In Ch Ikey
SCQGHCFEGSHMDK-WFAOESQHSA-N
Tcm Name
旱生香茶菜
Tcm Name2
HAN SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18504.mol2
Reference
4067, 5182
Num Hdonors
4
Tcm Name En
Dry-living Rabdosia
Drug Likeness
0.373
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O
Canonical Smiles
CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4O)C(=C)C5O)O)O)(C)C
Herb Alias Names
CHEMBL253547155969-81-6
Molecular Weight
408.210
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.373