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
- 12405
- Core Entity Id
- 16958
- Source Entity Count
- 1
- Preferred Name
- Betaetavulgaroside i
- Name En
- Pubchem Id
- 101926716
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
- Molecular Formula
- C47H70O20
- Molecular Weight
- 955.0570
- Inchikey
- UOGGJUUNBPSGHY-YMWFORGISA-N
- Inchi
- InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,43-,44+,45+,46-,47-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6713
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betaetavulgaroside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betaetavulgaroside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018105
Tcmid
2323
Pub Chem
101926716
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,43-,44+,45+,46-,47-/m0/s1
Mol Wt
955.0570000000006
Mol Log P
1.671300000000005
In Ch Ikey
UOGGJUUNBPSGHY-YMWFORGISA-N
Num Hdonors
9
Drug Likeness
0.085
Num Hacceptors
17
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Formula
C47H70O20
Num Rotatable Bonds
10