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
- 10092
- Core Entity Id
- 14383
- Source Entity Count
- 1
- Preferred Name
- Alkaloid us-7
- Name En
- Pubchem Id
- 15287162
- Smiles Canonical
- CCC(=O)C(CC1C2(CCN1C=O)C3=CC=CC=C3NC2=O)C(=COC)C(=O)OC
- Molecular Formula
- C22H26N2O6
- Molecular Weight
- 414.4580
- Inchikey
- ZPZCAFFMTHUAKD-ZOQSIKLESA-N
- Inchi
- InChI=1S/C22H26N2O6/c1-4-18(26)14(15(12-29-2)20(27)30-3)11-19-22(9-10-24(19)13-25)16-7-5-6-8-17(16)23-21(22)28/h5-8,12-14,19H,4,9-11H2,1-3H3,(H,23,28)/b15-12-/t14-,19-,22+/m1/s1
- Isomeric Smiles
- CCC(=O)[C@H](C[C@@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O)/C(=C/OC)/C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.7959
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alkaloid US-7
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alkaloid US-7
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alkaloid us-7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alkaloid us-7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
狭钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrow Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Alkaloid US-8
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alkaloid us-8
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
狭钩藤XIA GOU TENGNarrow Gambirplant*Alkaloid US-8
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015176HBIN015177
Tcmid
906907
Pub Chem
1528716215287163
Tcmbank
TCMBANKIN028208TCMBANKIN003550TCMBANKIN060626
Etcm Ingredient
Alkaloid US-7Alkaloid US-8
Itcmdb Generated
ITX-INGREDIENT-067C13A67CE0ITX-INGREDIENT-5983F02EA4E6ITX-INGREDIENT-82F3B9CFF278ITX-INGREDIENT-C233252598BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26N2O6/c1-4-18(26)14(15(12-29-2)20(27)30-3)11-19-22(9-10-24(19)13-25)16-7-5-6-8-17(16)23-21(22)28/h5-8,12-14,19H,4,9-11H2,1-3H3,(H,23,28)/b15-12-/t14-,19-,22+/m1/s1
Mol Wt
414.4580000000002
Smiles
CCC(=O)C(CC1C2(CCN1C=O)C3=CC=CC=C3NC2=O)C(=COC)C(=O)OC
Mol Log P
1.7959
In Ch Ikey
ZPZCAFFMTHUAKD-ZOQSIKLESA-N
Tcm Name
狭钩藤
Tcm Name2
XIA GOU TENG
Mol2 Path
/TCM_database/2007_3d_all/00906.mol2
Reference
5341
Num Hdonors
1
Tcm Name En
Narrow Gambirplant*
Drug Likeness
0.301
Num Hacceptors
6
Isomeric Smiles
CCC(=O)[C@H](C[C@@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O)/C(=C/OC)/C(=O)OC
Canonical Smiles
CCC(=O)C(CC1C2(CCN1C=O)C3=CC=CC=C3NC2=O)C(=COC)C(=O)OC
Molecular Weight
414.180
Molecular Formula
C22H26N2O6
Molecular Formula
C22H26N2O6
Molecular Formula
C22H26N2O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.392