ITCMDBv1
IngredientID 34860

Tenuifoliose m

C50H66O31

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34860
Core Entity Id
41935
Source Entity Count
1
Preferred Name
Tenuifoliose m
Name En
Pubchem Id
11968978
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)CO)OC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Formula
C50H66O31
Molecular Weight
1163.0470
Inchikey
WTHDKVHAPKBJOF-QFUVFNSTSA-N
Inchi
InChI=1S/C50H66O31/c1-20(55)69-18-29-33(61)41(76-46-37(65)35(63)31(59)25(14-51)72-46)39(67)48(75-29)77-42-40(71-21(2)56)28(17-54)74-49(43(42)78-47-38(66)36(64)32(60)26(15-52)73-47)81-50(19-70-30(58)13-10-22-8-11-24(57)12-9-22)44(34(62)27(16-53)80-50)79-45(68)23-6-4-3-5-7-23/h3-13,25-29,31-44,46-49,51-54,57,59-67H,14-19H2,1-2H3/b13-10+/t25-,26-,27-,28-,29-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43-,44+,46-,47+,48-,49-,50+/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)CO)OC(=O)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Cas Id
147742-18-5
Ob Score
Mol Logp
-6.9468
Num H Donors
14
Num H Acceptors
31
Num Rotatable Bonds
21
Drug Likeness
0.0310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tenuifoliose M
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose M
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose M
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tenuifoliose m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tenuifoliose m
Role
preferred
Source
itcmdb_public
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

Aliases

Additional names normalized into the restored final schema.

苦味远志KU WEI YUAN ZHIBitter Milkwort*

Cross References

Trusted external identifiers retained for this final record.

Cas
147742-18-5
Herb
HBIN045912
Npass
NPC192123
Tcmid
20935
Sym Map
SMIT27064
Tcm Id
584
Pub Chem
11968978
Tcmbank
TCMBANKIN046879
Itcmdb Generated
ITX-INGREDIENT-960D5C7D3E75

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C50H66O31/c1-20(55)69-18-29-33(61)41(76-46-37(65)35(63)31(59)25(14-51)72-46)39(67)48(75-29)77-42-40(71-21(2)56)28(17-54)74-49(43(42)78-47-38(66)36(64)32(60)26(15-52)73-47)81-50(19-70-30(58)13-10-22-8-11-24(57)12-9-22)44(34(62)27(16-53)80-50)79-45(68)23-6-4-3-5-7-23/h3-13,25-29,31-44,46-49,51-54,57,59-67H,14-19H2,1-2H3/b13-10+/t25-,26-,27-,28-,29-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43-,44+,46-,47+,48-,49-,50+/m1/s1
Mol Wt
1163.047000000001
Cas Id
147742-18-5
Mol Log P
-6.946799999999987
Version
v2
In Ch Ikey
WTHDKVHAPKBJOF-QFUVFNSTSA-N
Suppress
0
Tcm Name
苦味远志
Tcm Name2
KU WEI YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/20951.mol2
Reference
1521, 2184
Num Hdonors
14
Tcm Name En
Bitter Milkwort*
Drug Likeness
0.031
Num Hacceptors
31
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)CO)OC(=O)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)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)CO)OC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
1455.32
Molecular Formula
C50H66O31
Num Rotatable Bonds
21