Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31701
- Core Entity Id
- 38425
- Source Entity Count
- 1
- Preferred Name
- Reiniose d
- Name En
- Pubchem Id
- 11968891
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
- Molecular Formula
- C42H48O20
- Molecular Weight
- 872.8260
- Inchikey
- APIWWXSYSKBFML-XHDXVRCZSA-N
- Inchi
- InChI=1S/C42H48O20/c1-21-30(46)32(48)34(50)40(56-21)57-25-15-13-22(17-26(25)54-2)14-16-29(45)59-36-28(19-55-38(52)23-9-5-3-6-10-23)58-41(35(51)33(36)49)62-42(20-44)37(31(47)27(18-43)61-42)60-39(53)24-11-7-4-8-12-24/h3-17,21,27-28,30-37,40-41,43-44,46-51H,18-20H2,1-2H3/b16-14+/t21-,27+,28+,30+,31+,32+,33+,34+,35+,36+,37-,40-,41+,42-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/C(=O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1870
- Num H Donors
- 8
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reiniose d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
reiniose d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042040
Npass
NPC309128
Tcmid
18591
Pub Chem
11968891
Tcmbank
TCMBANKIN045714
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H48O20/c1-21-30(46)32(48)34(50)40(56-21)57-25-15-13-22(17-26(25)54-2)14-16-29(45)59-36-28(19-55-38(52)23-9-5-3-6-10-23)58-41(35(51)33(36)49)62-42(20-44)37(31(47)27(18-43)61-42)60-39(53)24-11-7-4-8-12-24/h3-17,21,27-28,30-37,40-41,43-44,46-51H,18-20H2,1-2H3/b16-14+/t21-,27+,28+,30+,31+,32+,33+,34+,35+,36+,37-,40-,41+,42-/m0/s1
Mol Wt
872.8260000000002
Smiles
CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
Mol Log P
-1.186999999999996
In Ch Ikey
APIWWXSYSKBFML-XHDXVRCZSA-N
Mol2 Path
/TCM_database/2007_3d_all/18606.mol2
Reference
2184
Num Hdonors
8
Drug Likeness
0.051
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/C(=O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
Molecular Formula
C42H48O20
Molecular Formula
C42H48O20
Num Rotatable Bonds
15