ITCMDBv1
IngredientID 34848

Tenuifoliose b

C60H74O34

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34848
Core Entity Id
41921
Source Entity Count
1
Preferred Name
Tenuifoliose b
Name En
Pubchem Id
163191789
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=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Molecular Formula
C60H74O34
Molecular Weight
1339.2180
Inchikey
PCZMTVOHDWOIIP-XPHWWFBNSA-N
Inchi
InChI=1S/C60H74O34/c1-26(65)81-24-38-50(83-27(2)66)51(89-56-46(76)44(74)41(71)34(20-61)84-56)48(78)58(87-38)90-52-49(88-40(70)18-13-29-11-16-32(68)33(19-29)80-3)37(23-64)86-59(53(52)91-57-47(77)45(75)42(72)35(21-62)85-57)94-60(25-82-39(69)17-12-28-9-14-31(67)15-10-28)54(43(73)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-64,67-68,71-78H,20-25H2,1-3H3/b17-12+,18-13+/t34-,35-,36-,37-,38-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54+,56+,57+,58+,59-,60+/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=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)OC(=O)C
Cas Id
139682-02-3
Ob Score
Mol Logp
-4.9683
Num H Donors
14
Num H Acceptors
34
Num Rotatable Bonds
25
Drug Likeness
0.0210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tenuifoliose B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tenuifoliose B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tenuifoliose b
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
139682-02-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
139682-02-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1050975
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1050975
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89246
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89246
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12811
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12811
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦味远志KU WEI YUAN ZHIBitter Milkwort*139682-02-3CS-1050975G89246HY-N12811

Cross References

Trusted external identifiers retained for this final record.

Cas
139682-02-3
Herb
HBIN045901
Npass
NPC84096
Tcmid
197091971420925
Sym Map
SMIT27051
Tcm Id
595
Pub Chem
163191789
Tcmbank
TCMBANKIN050275
Itcmdb Generated
ITX-INGREDIENT-3F1BEE9E3898ITX-INGREDIENT-9E6172990074

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C60H74O34/c1-26(65)81-24-38-50(83-27(2)66)51(89-56-46(76)44(74)41(71)34(20-61)84-56)48(78)58(87-38)90-52-49(88-40(70)18-13-29-11-16-32(68)33(19-29)80-3)37(23-64)86-59(53(52)91-57-47(77)45(75)42(72)35(21-62)85-57)94-60(25-82-39(69)17-12-28-9-14-31(67)15-10-28)54(43(73)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-64,67-68,71-78H,20-25H2,1-3H3/b17-12+,18-13+/t34-,35-,36-,37-,38-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54+,56+,57+,58+,59-,60+/m1/s1
Mol Wt
1339.218000000001
Cas Id
139682-02-3
Mol Log P
-4.968299999999974
Version
v2
In Ch Ikey
PCZMTVOHDWOIIP-XPHWWFBNSA-N
Suppress
0
Tcm Name
苦味远志
Tcm Name2
KU WEI YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/20941.mol2
Reference
660, 2184
Num Hdonors
14
Tcm Name En
Bitter Milkwort*
Drug Likeness
0.021
Num Hacceptors
34
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=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)OC(=O)C
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=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Herb Alias Names
HY-N12811139682-02-3CS-1050975G89246
Molecular Formula
C60H74O34
Num Rotatable Bonds
25