ITCMDBv1
IngredientID 31707

Reiniose j

C61H76O35

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31707
Core Entity Id
38431
Source Entity Count
1
Preferred Name
Reiniose j
Name En
Pubchem Id
6325999
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)O)OC8C(C(C(C(O8)CO)O)O)O
Molecular Formula
C61H76O35
Molecular Weight
1369.2440
Inchikey
KEOOBLDQSOGREN-USFQDYLLSA-N
Inchi
InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(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)46(75)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(44(73)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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 J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Reiniose j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose j
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
Name
reiniose j
Role
alias
Source
TCMBank
Preferred
No
Name
senegose e
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

柿叶草SHI YE CAOReini Milkwort*senegose e

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042046HBIN043710
Npass
NPC216884
Tcmid
18597
Pub Chem
6325999
Tcmbank
TCMBANKIN030091TCMBANKIN059057
Itcmdb Generated
ITX-INGREDIENT-E07413CC38A4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(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)46(75)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(44(73)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
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)O)OC8C(C(C(C(O8)CO)O)O)O
Mol Log P
-4.959699999999977
In Ch Ikey
KEOOBLDQSOGREN-USFQDYLLSA-N
Tcm Name
柿叶草
Tcm Name2
SHI YE CAO
Mol2 Path
/TCM_database/2007_3d_all/18612.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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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)O)OC8C(C(C(C(O8)CO)O)O)O
Molecular Weight
1369.2 g/mol
Molecular Formula
C61H76O35
Molecular Formula
C61H76O35
Num Rotatable Bonds
26