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
- 31563
- Core Entity Id
- 38270
- Source Entity Count
- 1
- Preferred Name
- Rabdoternin e
- Name En
- Pubchem Id
- 101663493
- Smiles Canonical
- CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C
- Molecular Formula
- C21H30O7
- Molecular Weight
- 394.4640
- Inchikey
- UHERRNNNKBWWKU-PMFNZFMJSA-N
- Inchi
- InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15+,16-,17?,19-,20-,21-/m0/s1
- Isomeric Smiles
- CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3OC)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3481
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoternin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoternin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rabdoternin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL252115
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL252115
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL252115
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041874
Tcmid
18490
Pub Chem
10166349344445766
Tcmbank
TCMBANKIN039538
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15+,16-,17?,19-,20-,21-/m0/s1
Mol Wt
394.4640000000001
Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C
Mol Log P
0.3480999999999997
In Ch Ikey
UHERRNNNKBWWKU-PMFNZFMJSA-N
Mol2 Path
/TCM_database/2007_3d_all/18505.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.474
Num Hacceptors
7
Isomeric Smiles
CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3OC)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C
Herb Alias Names
CHEMBL252115
Molecular Weight
394.5 g/mol
Molecular Formula
C21H30O7
Molecular Formula
C21H30O7
Num Rotatable Bonds
1