IngredientID 35266
Tigogenin 3-o-beta-d-glucopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside
C50H82O22
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
- 35266
- Core Entity Id
- 42383
- Source Entity Count
- 1
- Preferred Name
- Tigogenin 3-o-beta-d-glucopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside
- Name En
- Pubchem Id
- 11829155
- Smiles Canonical
- CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
- Molecular Formula
- C50H82O22
- Molecular Weight
- 1035.1840
- Inchikey
- ULTICDAZROLIGC-OTTPHJAISA-N
- Inchi
- InChI=1S/C50H82O22/c1-20(18-64-45-41(62)38(59)35(56)30(15-51)68-45)5-8-28-21(2)33-29(67-28)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)66-48-44(72-47-42(63)39(60)36(57)31(16-52)69-47)43(37(58)32(17-53)70-48)71-46-40(61)34(55)27(54)19-65-46/h20,22-27,29-48,51-63H,5-19H2,1-4H3/t20-,22?,23-,24+,25-,26-,27+,29-,30+,31+,32+,33?,34-,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m0/s1
- Isomeric Smiles
- CC1=C(O[C@@H]2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3666
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tigogenin 3-o-beta-d-glucopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tigogenin 3-o-beta-d-glucopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046415
Tcmid
21369
Pub Chem
11829155
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H82O22/c1-20(18-64-45-41(62)38(59)35(56)30(15-51)68-45)5-8-28-21(2)33-29(67-28)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)66-48-44(72-47-42(63)39(60)36(57)31(16-52)69-47)43(37(58)32(17-53)70-48)71-46-40(61)34(55)27(54)19-65-46/h20,22-27,29-48,51-63H,5-19H2,1-4H3/t20-,22?,23-,24+,25-,26-,27+,29-,30+,31+,32+,33?,34-,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m0/s1
Mol Wt
1035.184
Mol Log P
-2.366599999999984
In Ch Ikey
ULTICDAZROLIGC-OTTPHJAISA-N
Num Hdonors
13
Drug Likeness
0.076
Num Hacceptors
22
Isomeric Smiles
CC1=C(O[C@@H]2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Canonical Smiles
CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
Molecular Formula
C50H82O22
Num Rotatable Bonds
15