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
- 31698
- Core Entity Id
- 38421
- Source Entity Count
- 1
- Preferred Name
- Reiniose a
- Name En
- Pubchem Id
- 11765531
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O
- Molecular Formula
- C34H42O18
- Molecular Weight
- 738.6920
- Inchikey
- RMMOWCORPSHKBI-SBUMPALASA-N
- Inchi
- InChI=1S/C34H42O18/c1-44-20-11-17(5-8-19(20)37)6-9-25(38)48-15-24-27(40)29(42)30(43)33(49-24)52-34(16-36)32(28(41)23(14-35)51-34)50-26(39)10-7-18-12-21(45-2)31(47-4)22(13-18)46-3/h5-13,23-24,27-30,32-33,35-37,40-43H,14-16H2,1-4H3/b9-6+,10-7+/t23-,24-,27-,28-,29+,30-,32+,33-,34+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1270
- Num H Donors
- 7
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reiniose A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Reiniose a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose a
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
HBIN042037
Npass
NPC279135
Tcmid
18588
Pub Chem
11765531
Tcmbank
TCMBANKIN040684
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H42O18/c1-44-20-11-17(5-8-19(20)37)6-9-25(38)48-15-24-27(40)29(42)30(43)33(49-24)52-34(16-36)32(28(41)23(14-35)51-34)50-26(39)10-7-18-12-21(45-2)31(47-4)22(13-18)46-3/h5-13,23-24,27-30,32-33,35-37,40-43H,14-16H2,1-4H3/b9-6+,10-7+/t23-,24-,27-,28-,29+,30-,32+,33-,34+/m1/s1
Mol Wt
738.6920000000005
Mol Log P
-1.126999999999999
In Ch Ikey
RMMOWCORPSHKBI-SBUMPALASA-N
Tcm Name
柿叶草
Tcm Name2
SHI YE CAO
Mol2 Path
/TCM_database/2007_3d_all/18603.mol2
Reference
2184
Num Hdonors
7
Tcm Name En
Reini Milkwort*
Drug Likeness
0.084
Num Hacceptors
18
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO)O
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O
Molecular Formula
C34H42O18
Num Rotatable Bonds
15