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
- 31706
- Core Entity Id
- 38430
- Source Entity Count
- 1
- Preferred Name
- Reiniose i
- Name En
- Pubchem Id
- 10486649
- 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)OC)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C61H76O35
- Molecular Weight
- 1369.2440
- Inchikey
- BVCBCYRAJIQRAR-OKTSNOBGSA-N
- Inchi
- InChI=1S/C61H76O35/c1-26(65)83-23-38-44(73)52(91-57-48(77)46(75)42(71)35(20-62)86-57)50(79)59(88-38)92-53-51(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)47(76)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-31(67)33(18-28)81-3)55(45(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,57+,58+,59+,60-,61+/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)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.9597
- Num H Donors
- 14
- Num H Acceptors
- 35
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reiniose I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Reiniose i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose i
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
HBIN042045
Tcmid
18596
Pub Chem
10486649
Tcmbank
TCMBANKIN046719
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C61H76O35/c1-26(65)83-23-38-44(73)52(91-57-48(77)46(75)42(71)35(20-62)86-57)50(79)59(88-38)92-53-51(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)47(76)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-31(67)33(18-28)81-3)55(45(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1
Mol Wt
1369.244000000001
Mol Log P
-4.959699999999978
In Ch Ikey
BVCBCYRAJIQRAR-OKTSNOBGSA-N
Tcm Name
柿叶草
Tcm Name2
SHI YE CAO
Mol2 Path
/TCM_database/2007_3d_all/18611.mol2
Reference
2184
Num Hdonors
14
Tcm Name En
Reini Milkwort*
Drug Likeness
0.02
Num Hacceptors
35
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)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)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)OC)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C61H76O35
Num Rotatable Bonds
26