Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35960
- Core Entity Id
- 43159
- Source Entity Count
- 1
- Preferred Name
- Tuberostemonine h
- Name En
- Pubchem Id
- 6604647
- Smiles Canonical
- CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
- Molecular Formula
- C22H33NO4
- Molecular Weight
- 375.5090
- Inchikey
- GYOGHROCTSEKDY-WLFKMKKCSA-N
- Inchi
- InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18+,19-,20-/m0/s1
- Isomeric Smiles
- CC[C@@H]1[C@H]2CCCCN3[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
- Cas Id
- Ob Score
- 9.9778
- Mol Logp
- 3.0147
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6950
- Polar Surface Area
- 56.0000
- Molecular Volume
- 267.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuberostemonine H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tuberostemonine H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tuberostemonine h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tuberostemonine h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tuberostemonine H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Stemona
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1317235
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1317235
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017300-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017300-01
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00223
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00223
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tuberostemonine J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tuberostemonine j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tuberostemonine J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
百部BAI BUTuber StemonaCHEMBL1317235NCGC00017300-01TNP00223Tuberostemonine J
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047316HBIN047317
Npass
NPC287638
Tcmid
2207022071
Tcmsp
MOL009365MOL009366
Sym Map
SMIT10506SMIT18100SMIT10507SMIT18101
Tcm Id
1170811709
Pub Chem
6604647124762116
Tcmbank
TCMBANKIN039575TCMBANKIN044274
Etcm Ingredient
tuberostemonine Htuberostemonine J
Itcmdb Generated
ITX-INGREDIENT-00260EF980CCITX-INGREDIENT-36479046F15FITX-INGREDIENT-781609A2E110ITX-INGREDIENT-DD23D75ECA0E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
In Ch I
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18+,19-,20-/m0/s1
Mol Wt
375.5090000000002
37 Flag
37
C Count
22
Mol Log P
3.014700000000001
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GYOGHROCTSEKDY-WLFKMKKCSA-N
Ob Score
9.9778047229.978
Suppress
1
Tcm Name
百部
Tcm Name2
BAI BU
Mol2 Path
/TCM_database/2007_3d_all/22086.mol2
Reference
5463
Num Hdonors
0
Tcm Name En
Tuber Stemona
Num H Donors
0
Drug Likeness
0.695
Num Hacceptors
5
Isomeric Smiles
CC[C@@H]1[C@H]2CCCCN3[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
Molecule Weight
389.59
Num H Acceptors
5
Canonical Smiles
CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Herb Alias Names
CHEMBL1317235TNP00223NCGC00017300-01
Molecular Weight
389.260
Molecular Volume
267
Molecular Weight
376
Molecule Formula
C22H33NO4
Molecular Formula
C23H35NO4
Molecular Formula
C22H33NO4
Num Rotatable Bonds
2
Link Ingredient Id
10506.0
Num Rotatable Bonds
2
Molecular Polar Surface Area
56
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.678