ITCMDBv1
IngredientID 13174

Bunkanka saponins d

C60H92O24

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13174
Core Entity Id
17811
Source Entity Count
1
Preferred Name
Bunkanka saponins d
Name En
Pubchem Id
70682127
Smiles Canonical
CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O)C
Molecular Formula
C60H92O24
Molecular Weight
1197.3720
Inchikey
ITXHQIBXMIMPJR-LVBDLZJESA-N
Inchi
InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)77-53(42(70)44(43)81-51(75)27(4)14-2)84-48-47(71)60(25-76-29(6)63)31(21-55(48,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)64)79-54-46(40(68)39(67)45(82-54)49(72)73)83-52-41(69)38(66)37(65)32(23-61)78-52/h13-15,28,31-48,52-54,61-62,64-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)COC(=O)C)O)C
Cas Id
Ob Score
Mol Logp
1.2236
Num H Donors
11
Num H Acceptors
23
Num Rotatable Bonds
15
Drug Likeness
0.0360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Bunkanka saponins d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bunkanka saponins d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bunkanka saponins D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bunkankasaponin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bunkankasaponin D
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2058437
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2058437
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Bunkankasaponin DCHEMBL2058437

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019031
Npass
NPC11577
Tcmid
39137
Pub Chem
70682127
Tcmbank
TCMBANKIN014413

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)77-53(42(70)44(43)81-51(75)27(4)14-2)84-48-47(71)60(25-76-29(6)63)31(21-55(48,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)64)79-54-46(40(68)39(67)45(82-54)49(72)73)83-52-41(69)38(66)37(65)32(23-61)78-52/h13-15,28,31-48,52-54,61-62,64-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1
Mol Wt
1197.372
Smiles
CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O)C
Mol Log P
1.22360000000001
In Ch Ikey
ITXHQIBXMIMPJR-LVBDLZJESA-N
Num Hdonors
11
Drug Likeness
0.036
Num Hacceptors
23
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)COC(=O)C)O)C
Canonical Smiles
CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O)C
Herb Alias Names
Bunkankasaponin DCHEMBL2058437
Molecular Formula
C60H92O24
Molecular Formula
C60H92O24
Num Rotatable Bonds
15