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
- 7876
- Core Entity Id
- 11928
- Source Entity Count
- 1
- Preferred Name
- 6'-o-e-feruloylmonotropein
- Name En
- Pubchem Id
- 11203846
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CC4(CO)O)C(=CO3)C(=O)O)O)O)O)O
- Molecular Formula
- C26H30O14
- Molecular Weight
- 566.5120
- Inchikey
- KAKMKHUXDFAONC-LGIASYGQSA-N
- Inchi
- InChI=1S/C26H30O14/c1-36-16-8-12(2-4-15(16)28)3-5-18(29)37-10-17-20(30)21(31)22(32)25(39-17)40-24-19-13(6-7-26(19,35)11-27)14(9-38-24)23(33)34/h2-9,13,17,19-22,24-25,27-28,30-32,35H,10-11H2,1H3,(H,33,34)/b5-3+/t13-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](C=C[C@@]4(CO)O)C(=CO3)C(=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3682
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1040
- Polar Surface Area
- 222.0000
- Molecular Volume
- 344.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-O-E-Feruloylmonotropein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6'-O-E-Feruloylmonotropein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6'-o-e-feruloylmonotropein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6'-o-e-feruloylmonotropein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鸡屎藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI SHI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fevervine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鸡屎藤JI SHI TENGFevervine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012669
Tcmid
7778
Pub Chem
11203846
Tcmbank
TCMBANKIN037540
Etcm Ingredient
6'-O-E-Feruloylmonotropein
Itcmdb Generated
ITX-INGREDIENT-9BAD8774C20E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C26H30O14/c1-36-16-8-12(2-4-15(16)28)3-5-18(29)37-10-17-20(30)21(31)22(32)25(39-17)40-24-19-13(6-7-26(19,35)11-27)14(9-38-24)23(33)34/h2-9,13,17,19-22,24-25,27-28,30-32,35H,10-11H2,1H3,(H,33,34)/b5-3+/t13-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
Mol Wt
566.5120000000004
37 Flag
37
C Count
26
Mol Log P
-1.368199999999999
N Count
0
O Count
14
P Count
0
S Count
0
In Ch Ikey
KAKMKHUXDFAONC-LGIASYGQSA-N
Tcm Name
鸡屎藤
Tcm Name2
JI SHI TENG
Mol2 Path
/TCM_database/2007_3d_all/07779.mol2
Reference
2561
Num Hdonors
7
Tcm Name En
Fevervine
Num H Donors
7
Drug Likeness
0.104
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](C=C[C@@]4(CO)O)C(=CO3)C(=O)O)O)O)O)O
Num H Acceptors
14
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CC4(CO)O)C(=CO3)C(=O)O)O)O)O)O
Molecular Weight
566.160
Molecular Volume
344
Molecular Weight
567
Molecular Formula
C26H30O14
Molecular Formula
C26H30O14
Num Rotatable Bonds
9
Num Rotatable Bonds
10
Molecular Polar Surface Area
222
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.104