ITCMDBv1
IngredientID 32591

Saponoside d

C87H138O49

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32591
Core Entity Id
39416
Source Entity Count
1
Preferred Name
Saponoside d
Name En
Pubchem Id
118701282
Smiles Canonical
[C@@]1([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]2([H])C([H])([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])[C@](C([H])([H])[H])(C([H])=O)[C@@]5([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])C6([H])[H])[C@@]6(C(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@]8([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]8([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]9([H])O[H])[C@@]([H])(O[C@ @]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O%10)[C@@]%11([H])C([H])([H])[H])O%11)=O)C([H])([H])C%12([H])[H])[C@@]%12%13C([H])([H])[H])[C@@]%13(C([H])([H])[H])C([H])([H])C5([H]) [H])C([H])([H])C4([H])[H])O[C@]([H])(C(=O)O[H])[C@@]3([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]%14([H])O[H])[C@]([H])(O[H])[C@]%14([H])O[H])[C@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([ H])(O[H])[C@]%15([H])O[H])[C@]%15([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Molecular Formula
C87H138O49
Molecular Weight
1968.0120
Inchikey
WIJVRDXENCOVLH-ALYUEFILSA-N
Inchi
InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10,27-30,32-69,71-80,88-90,92-113H,11-26H2,1-9H3,(H,114,115)/t28-,29-,30+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84+,85+,86+,87-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-10.8187
Num H Donors
26
Num H Acceptors
48
Num Rotatable Bonds
25
Drug Likeness
0.0170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Saponoside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saponoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saponoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saponoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
肥皂草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI ZAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soapwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
29741-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
29741-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08977
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08977
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9027
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9027
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331684
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331684
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094609
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094609
Role
alias
Source
HERB_v2
Preferred
No
Name
Sapanoside D
Role
alias
Source
HERB_v2
Preferred
No
Name
Sapanoside D
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

肥皂草FEI ZAO CAOSoapwort29741-72-8C08977CHEBI:9027DTXSID00331684NS00094609Sapanoside D

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043127
Tcmid
25336
Pub Chem
118701282441946
Tcmbank
TCMBANKIN039520
Etcm Ingredient
Saponoside D
Itcmdb Generated
ITX-INGREDIENT-7332B585DD19

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10,27-30,32-69,71-80,88-90,92-113H,11-26H2,1-9H3,(H,114,115)/t28-,29-,30+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84+,85+,86+,87-/m0/s1
Mol Wt
1968.012000000002
Smiles
[C@@]1([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]2([H])C([H])([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])[C@](C([H])([H])[H])(C([H])=O)[C@@]5([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])C6([H])[H])[C@@]6(C(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@]8([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]8([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]9([H])O[H])[C@@]([H])(O[C@ @]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O%10)[C@@]%11([H])C([H])([H])[H])O%11)=O)C([H])([H])C%12([H])[H])[C@@]%12%13C([H])([H])[H])[C@@]%13(C([H])([H])[H])C([H])([H])C5([H]) [H])C([H])([H])C4([H])[H])O[C@]([H])(C(=O)O[H])[C@@]3([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]%14([H])O[H])[C@]([H])(O[H])[C@]%14([H])O[H])[C@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([ H])(O[H])[C@]%15([H])O[H])[C@]%15([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Mol Log P
-10.81870000000005
In Ch Ikey
WIJVRDXENCOVLH-ALYUEFILSA-N
Tcm Name
肥皂草
Tcm Name2
FEI ZAO CAO
Mol2 Path
/TCM_database/2003_3d_all/7517.mol2
Reference
658
Num Hdonors
26
Tcm Name En
Soapwort
Drug Likeness
0.017
Num Hacceptors
48
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C=O)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)C)O)OC1C(C(C(CO1)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Herb Alias Names
29741-72-8Sapanoside DC08977CHEBI:9027DTXSID00331684NS00094609
Molecular Weight
1966.830
Molecular Weight
1968 g/mol
Molecular Formula
C87H138O49
Molecular Formula
C87H138O49
Molecular Formula
C87H138O49
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.017