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
- 31702
- Core Entity Id
- 38426
- Source Entity Count
- 1
- Preferred Name
- Reiniose e
- Name En
- Pubchem Id
- 11968892
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
- Molecular Formula
- C39H50O23
- Molecular Weight
- 886.8060
- Inchikey
- FBUUVVOHRLHCES-CFDRIGLCSA-N
- Inchi
- InChI=1S/C39H50O23/c1-53-20-10-17(4-7-19(20)43)5-9-27(45)59-36-31(49)24(14-41)61-39(36,16-42)62-38-34(52)35(60-37-33(51)32(50)29(47)23(13-40)57-37)30(48)25(58-38)15-56-26(44)8-6-18-11-21(54-2)28(46)22(12-18)55-3/h4-12,23-25,29-38,40-43,46-52H,13-16H2,1-3H3/b8-6+,9-5+/t23-,24-,25-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.6058
- Num H Donors
- 11
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reiniose E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Reiniose e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柿叶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI YE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Reini Milkwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柿叶草SHI YE CAOReini Milkwort*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042041
Npass
NPC78439
Tcmid
18592
Pub Chem
11968892
Tcmbank
TCMBANKIN037109
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H50O23/c1-53-20-10-17(4-7-19(20)43)5-9-27(45)59-36-31(49)24(14-41)61-39(36,16-42)62-38-34(52)35(60-37-33(51)32(50)29(47)23(13-40)57-37)30(48)25(58-38)15-56-26(44)8-6-18-11-21(54-2)28(46)22(12-18)55-3/h4-12,23-25,29-38,40-43,46-52H,13-16H2,1-3H3/b8-6+,9-5+/t23-,24-,25-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+/m1/s1
Mol Wt
886.8060000000006
Mol Log P
-3.605799999999991
In Ch Ikey
FBUUVVOHRLHCES-CFDRIGLCSA-N
Tcm Name
柿叶草
Tcm Name2
SHI YE CAO
Mol2 Path
/TCM_database/2007_3d_all/18607.mol2
Reference
2184
Num Hdonors
11
Tcm Name En
Reini Milkwort*
Drug Likeness
0.054
Num Hacceptors
23
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula
C39H50O23
Num Rotatable Bonds
17