ITCMDBv1
IngredientID 13951

Cauloside d

C53H86O22

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13951
Core Entity Id
18675
Source Entity Count
1
Preferred Name
Cauloside d
Name En
Pubchem Id
71586956
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[C@@]3([H])[C@]([H])(O[H])[C@@]([H] )(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(C([H]) ([H])O[H])O4)O3)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]9([H])[C@]([H])(O[H])[C@@]([H]) (O[H])[C@@]([H])(O[H])C([H])([H])O9
Molecular Formula
C53H86O22
Molecular Weight
1075.2490
Inchikey
UEHILKCNLIKLEV-QPMMERAHSA-N
Inchi
InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
2.4216
Mol Logp
-1.3962
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
11
Drug Likeness
0.0640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cauloside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cauloside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cauloside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cauloside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clematibetoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Clematibetoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红毛七;西藏铁线莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西藏铁线莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG MAO QI;XI ZANG TIE XIAN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI ZANG TIE XIAN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Robust Leontice;Tibet Clematis*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tibet Clematis*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12672-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
12672-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4N5Z068GAZ
Role
alias
Source
HERB_v2
Preferred
No
Name
4N5Z068GAZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50155276
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50155276
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEDERASAPONIN D
Role
alias
Source
HERB_v2
Preferred
No
Name
HEDERASAPONIN D
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEDEROSIDE G
Role
alias
Source
HERB_v2
Preferred
No
Name
HEDEROSIDE G
Role
alias
Source
itcmdb_public
Preferred
No
Name
SAPONIN K10
Role
alias
Source
HERB_v2
Preferred
No
Name
SAPONIN K10
Role
alias
Source
itcmdb_public
Preferred
No
Name
TAUROSIDE G1
Role
alias
Source
HERB_v2
Preferred
No
Name
TAUROSIDE G1
Role
alias
Source
itcmdb_public
Preferred
No
Name
TAUROSIDE ST-G1
Role
alias
Source
HERB_v2
Preferred
No
Name
TAUROSIDE ST-G1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4N5Z068GAZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4N5Z068GAZ
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Clematibetoside C红毛七;西藏铁线莲西藏铁线莲HONG MAO QI;XI ZANG TIE XIAN LIANXI ZANG TIE XIAN LIANRobust Leontice;Tibet Clematis*Tibet Clematis*12672-45-64N5Z068GAZDTXSID50155276HEDERASAPONIN DHEDEROSIDE GSAPONIN K10TAUROSIDE G1TAUROSIDE ST-G1UNII-4N5Z068GAZ

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019984HBIN021078
Tcmid
3343
Pub Chem
71586956
Tcmbank
TCMBANKIN008500TCMBANKIN053353TCMBANKIN060228
Etcm Ingredient
Cauloside DClematibetoside C
Itcmdb Generated
ITX-INGREDIENT-09AB1EF19E0CITX-INGREDIENT-72095561C09BITX-INGREDIENT-CA63606C4846ITX-INGREDIENT-F7DDA2BE5CD4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
Mol Wt
1075.249
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[C@@]3([H])[C@]([H])(O[H])[C@@]([H] )(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(C([H]) ([H])O[H])O4)O3)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]9([H])[C@]([H])(O[H])[C@@]([H]) (O[H])[C@@]([H])(O[H])C([H])([H])O9CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Mol Log P
-1.396199999999987
In Ch Ikey
UEHILKCNLIKLEV-QPMMERAHSA-N
Ob Score
2.421609
Tcm Name
红毛七;西藏铁线莲西藏铁线莲
Tcm Name2
HONG MAO QI;XI ZANG TIE XIAN LIANXI ZANG TIE XIAN LIAN
Mol2 Path
/TCM_database/2003_3d_all/1267.mol2/TCM_database/2007_3d_all/03821.mol2
Reference
3530, 50366, 3530
Num Hdonors
13
Tcm Name En
Robust Leontice;Tibet Clematis*Tibet Clematis*
Drug Likeness
0.064
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Herb Alias Names
12672-45-6UNII-4N5Z068GAZ4N5Z068GAZHEDERASAPONIN DHEDEROSIDE GTAUROSIDE G1TAUROSIDE ST-G1SAPONIN K10DTXSID50155276
Molecular Weight
1074.560
Molecular Weight
1075.39g/mol
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.0220.510
Quantitative Estimate Of Drug Likeness（Qed）
0.064