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
- 2040
- Core Entity Id
- 5457
- Source Entity Count
- 1
- Preferred Name
- 2'-hydroxystemofoline
- Name En
- Pubchem Id
- 139031609
- Smiles Canonical
- CCC(CC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C)O
- Molecular Formula
- C22H29NO6
- Molecular Weight
- 403.4750
- Inchikey
- WXCVDEUJZBRYIT-DOKLQMRDSA-N
- Inchi
- InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14-,15-,16+,21-,22+/m0/s1
- Isomeric Smiles
- CC[C@@H](C[C@@]12[C@@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0604
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7200
- Polar Surface Area
- 77.0000
- Molecular Volume
- 277.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-Hydroxystemofoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-Hydroxystemofoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-hydroxystemofoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'-hydroxystemofoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
银度指哪八步
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DU ZHI NA BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indochina Stemona*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL491987
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491987
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
银度指哪八步YIN DU ZHI NA BAI BUIndochina Stemona*CHEMBL491987
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005829
Tcmid
10730
Pub Chem
13903160944575725
Tcmbank
TCMBANKIN043135
Etcm Ingredient
2'-Hydroxystemofoline
Itcmdb Generated
ITX-INGREDIENT-890148687639
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
In Ch I
InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14-,15-,16+,21-,22+/m0/s1
Mol Wt
403.4750000000002
37 Flag
37
C Count
22
Mol Log P
2.0604
N Count
1
O Count
6
P Count
0
S Count
0
In Ch Ikey
WXCVDEUJZBRYIT-DOKLQMRDSA-N
Tcm Name
银度指哪八步
Tcm Name2
YIN DU ZHI NA BAI BU
Mol2 Path
/TCM_database/2007_3d_all/10731.mol2
Reference
3409
Num Hdonors
1
Tcm Name En
Indochina Stemona*
Num H Donors
1
Drug Likeness
0.72
Num Hacceptors
7
Isomeric Smiles
CC[C@@H](C[C@@]12[C@@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O
Num H Acceptors
7
Canonical Smiles
CCC(CC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C)O
Herb Alias Names
CHEMBL491987
Molecular Weight
403.200
Molecular Volume
277
Molecular Weight
403.5 g/mol
Molecular Formula
C22H29NO6
Molecular Formula
C22H29NO6
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
77
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.782