Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20389
- Core Entity Id
- 25842
- Source Entity Count
- 1
- Preferred Name
- Glomeratose f
- Name En
- Pubchem Id
- 6325228
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O
- Molecular Formula
- C54H64O29
- Molecular Weight
- 1177.0770
- Inchikey
- XGJBMNCSTDSGAG-GJUHMPNTSA-N
- Inchi
- InChI=1S/C54H64O29/c1-25(57)72-22-35-40(64)43(67)45(69)52(76-35)79-47-46(78-38(62)18-13-28-11-16-31(60)32(19-28)71-3)36(23-73-26(2)58)77-53(48(47)80-51-44(68)42(66)39(63)33(20-55)75-51)83-54(24-74-37(61)17-12-27-9-14-30(59)15-10-27)49(41(65)34(21-56)82-54)81-50(70)29-7-5-4-6-8-29/h4-19,33-36,39-49,51-53,55-56,59-60,63-69H,20-24H2,1-3H3/b17-12+,18-13+/t33-,34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,51+,52+,53-,54+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7925
- Num H Donors
- 11
- Num H Acceptors
- 29
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glomeratose F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glomeratose F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glomeratose f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glomeratose f
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
HBIN027994
Npass
NPC294446
Tcmid
8586
Pub Chem
6325228
Tcmbank
TCMBANKIN047558
Etcm Ingredient
Glomeratose F
Itcmdb Generated
ITX-INGREDIENT-0C3A7975585A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H64O29/c1-25(57)72-22-35-40(64)43(67)45(69)52(76-35)79-47-46(78-38(62)18-13-28-11-16-31(60)32(19-28)71-3)36(23-73-26(2)58)77-53(48(47)80-51-44(68)42(66)39(63)33(20-55)75-51)83-54(24-74-37(61)17-12-27-9-14-30(59)15-10-27)49(41(65)34(21-56)82-54)81-50(70)29-7-5-4-6-8-29/h4-19,33-36,39-49,51-53,55-56,59-60,63-69H,20-24H2,1-3H3/b17-12+,18-13+/t33-,34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,51+,52+,53-,54+/m1/s1
Mol Wt
1177.077
Mol Log P
-2.792499999999978
In Ch Ikey
XGJBMNCSTDSGAG-GJUHMPNTSA-N
Tcm Name
大金牛草
Tcm Name2
DA JIN NIU CAO
Mol2 Path
/TCM_database/2007_3d_all/08587.mol2
Reference
2184
Num Hdonors
11
Tcm Name En
Chinese Milkwort
Drug Likeness
0.028
Num Hacceptors
29
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O
Molecular Weight
1176.350
Molecular Weight
1177.1 g/mol
Molecular Formula
C54H64O29
Molecular Formula
C54H64O29
Num Rotatable Bonds
22
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.022