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
- 20388
- Core Entity Id
- 25841
- Source Entity Count
- 1
- Preferred Name
- Glomeratose e
- Name En
- Pubchem Id
- 11968498
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=C2C(=CC3=C(C(=C(C=C3)O)OC)OC)C(=O)OC4C(C(OC4(OC5C(C(C(C(O5)COC2=O)O)O)O)CO)CO)O
- Molecular Formula
- C34H40O19
- Molecular Weight
- 752.6750
- Inchikey
- LLTOGOAEYIUMEC-JFIIJANGSA-N
- Inchi
- InChI=1S/C34H40O19/c1-45-19-8-14(9-20(46-2)23(19)38)7-16-17(10-15-5-6-18(37)29(48-4)28(15)47-3)32(44)51-30-25(40)21(11-35)52-34(30,13-36)53-33-27(42)26(41)24(39)22(50-33)12-49-31(16)43/h5-10,21-22,24-27,30,33,35-42H,11-13H2,1-4H3/b16-7+,17-10+/t21-,22-,24-,25-,26+,27-,30+,33-,34+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/2\C(=C/C3=C(C(=C(C=C3)O)OC)OC)\C(=O)O[C@H]4[C@@H]([C@H](O[C@]4(O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC2=O)O)O)O)CO)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6674
- Num H Donors
- 8
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glomeratose E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glomeratose E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glomeratose e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glomeratose e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大金牛草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA JIN NIU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大金牛草DA JIN NIU CAOChinese Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027993
Npass
NPC187009
Tcmid
8585
Pub Chem
11968498
Tcmbank
TCMBANKIN044322
Etcm Ingredient
Glomeratose E
Itcmdb Generated
ITX-INGREDIENT-29CE992F9BCC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H40O19/c1-45-19-8-14(9-20(46-2)23(19)38)7-16-17(10-15-5-6-18(37)29(48-4)28(15)47-3)32(44)51-30-25(40)21(11-35)52-34(30,13-36)53-33-27(42)26(41)24(39)22(50-33)12-49-31(16)43/h5-10,21-22,24-27,30,33,35-42H,11-13H2,1-4H3/b16-7+,17-10+/t21-,22-,24-,25-,26+,27-,30+,33-,34+/m1/s1
Mol Wt
752.6750000000005
Mol Log P
-1.667399999999998
In Ch Ikey
LLTOGOAEYIUMEC-JFIIJANGSA-N
Tcm Name
大金牛草
Tcm Name2
DA JIN NIU CAO
Mol2 Path
/TCM_database/2007_3d_all/08586.mol2
Reference
2184
Num Hdonors
8
Tcm Name En
Chinese Milkwort
Drug Likeness
0.111
Num Hacceptors
19
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/2\C(=C/C3=C(C(=C(C=C3)O)OC)OC)\C(=O)O[C@H]4[C@@H]([C@H](O[C@]4(O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC2=O)O)O)O)CO)CO)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=C2C(=CC3=C(C(=C(C=C3)O)OC)OC)C(=O)OC4C(C(OC4(OC5C(C(C(C(O5)COC2=O)O)O)O)CO)CO)O
Molecular Weight
752.220
Molecular Formula
C34H40O19
Molecular Formula
C34H40O19
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.111