ITCMDBv1
IngredientID 34856

Tenuifoliose i

C59H72O33

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34856
Core Entity Id
41930
Source Entity Count
1
Preferred Name
Tenuifoliose i
Name En
Pubchem Id
6326144
Smiles Canonical
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)OC(=O)C)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C=CC8=CC=C(C=C8)O
Molecular Formula
C59H72O33
Molecular Weight
1309.1920
Inchikey
WMPYSYJGLDWELZ-BMZTZIJHSA-N
Inchi
InChI=1S/C59H72O33/c1-26(64)79-24-37-49(86-39(69)19-13-29-10-16-32(67)17-11-29)51(88-57-47(77)50(48(81-27(2)65)36(23-63)84-57)87-55-45(75)43(73)40(70)33(20-60)82-55)52(89-56-46(76)44(74)41(71)34(21-61)83-56)58(85-37)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O
Cas Id
147742-14-1
Ob Score
Mol Logp
-4.9769
Num H Donors
14
Num H Acceptors
33
Num Rotatable Bonds
24
Drug Likeness
0.0230
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Tenuifoliose I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tenuifoliose i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tenuifoliose i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苦味远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU WEI YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Milkwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:228318
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228318
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦味远志KU WEI YUAN ZHIBitter Milkwort*CHEBI:228318

Cross References

Trusted external identifiers retained for this final record.

Cas
147742-14-1
Herb
HBIN045908
Npass
NPC220338
Tcmid
20931
Sym Map
SMIT27059
Tcm Id
588
Pub Chem
6326144
Tcmbank
TCMBANKIN037641
Itcmdb Generated
ITX-INGREDIENT-86196006A984

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients
In Ch I
InChI=1S/C59H72O33/c1-26(64)79-24-37-49(86-39(69)19-13-29-10-16-32(67)17-11-29)51(88-57-47(77)50(48(81-27(2)65)36(23-63)84-57)87-55-45(75)43(73)40(70)33(20-60)82-55)52(89-56-46(76)44(74)41(71)34(21-61)83-56)58(85-37)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1
Mol Wt
1309.192000000001
Cas Id
147742-14-1
Mol Log P
-4.976899999999988
Version
v2
In Ch Ikey
WMPYSYJGLDWELZ-BMZTZIJHSA-N
Suppress
0
Tcm Name
苦味远志
Tcm Name2
KU WEI YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/20947.mol2
Reference
2184
Num Hdonors
14
Tcm Name En
Bitter Milkwort*
Drug Likeness
0.023
Num Hacceptors
33
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)OC(=O)C)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C=CC8=CC=C(C=C8)O
Herb Alias Names
CHEBI:228318
Molecular Weight
1309.18
Molecule Formula
C59H72O33
Molecular Formula
C59H72O33
Num Rotatable Bonds
24