Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13172
- Core Entity Id
- 17809
- Source Entity Count
- 1
- Preferred Name
- Bunkanka saponins b
- Name En
- Pubchem Id
- 70692696
- 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)CO)OC(=O)C)C
- Molecular Formula
- C60H92O24
- Molecular Weight
- 1197.3720
- Inchikey
- YWRZZQBSAZIBEQ-LVBDLZJESA-N
- Inchi
- InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)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)65)79-54-46(40(69)39(68)45(82-54)49(72)73)83-52-41(70)38(67)37(66)32(23-61)78-52/h13-15,28,31-48,52-54,61-63,65-71H,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)CO)OC(=O)C)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 b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bunkanka saponins b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bunkanka saponins B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
97380-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
97380-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Bunkankasaponin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Bunkankasaponin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2058435
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2058435
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301349559
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301349559
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
97380-27-3Bunkankasaponin BCHEMBL2058435DTXSID301349559
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019029
Npass
NPC82380
Tcmid
39135
Pub Chem
70692696
Tcmbank
TCMBANKIN029394
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)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)65)79-54-46(40(69)39(68)45(82-54)49(72)73)83-52-41(70)38(67)37(66)32(23-61)78-52/h13-15,28,31-48,52-54,61-63,65-71H,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)CO)OC(=O)C)C
Mol Log P
1.22360000000001
In Ch Ikey
YWRZZQBSAZIBEQ-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)CO)OC(=O)C)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)CO)OC(=O)C)C
Herb Alias Names
Bunkankasaponin BCHEMBL2058435DTXSID30134955997380-27-3
Molecular Formula
C60H92O24
Molecular Formula
C60H92O24
Num Rotatable Bonds
15