IngredientID 32985
Securigenin-3beta-o-[alpha-allosyl-(1→4)-beta-6-deoxy-alloside]
C35H52O15
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
- 32985
- Core Entity Id
- 39856
- Source Entity Count
- 1
- Preferred Name
- Securigenin-3beta-o-[alpha-allosyl-(1→4)-beta-6-deoxy-alloside]
- Name En
- Pubchem Id
- 10556762
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C35H52O15
- Molecular Weight
- 712.7860
- Inchikey
- GRHVHJOALYNPBX-FXBOJMFJSA-N
- Inchi
- InChI=1S/C35H52O15/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-7-34(14-37)17(10-18)3-4-20-24(34)21(38)11-33(2)19(6-8-35(20,33)45)16-9-23(39)46-13-16/h9,14-15,17-22,24-32,36,38,40-45H,3-8,10-13H2,1-2H3/t15-,17-,18+,19-,20-,21-,22-,24-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)O)O)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5699
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Securigenin-3beta-o-[alpha-allosyl-(1→4)-beta-6-deoxy-alloside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Securigenin-3beta-o-[alpha-allosyl-(1→4)-beta-6-deoxy-alloside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043593
Tcmid
19622
Pub Chem
10556762
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O15/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-7-34(14-37)17(10-18)3-4-20-24(34)21(38)11-33(2)19(6-8-35(20,33)45)16-9-23(39)46-13-16/h9,14-15,17-22,24-32,36,38,40-45H,3-8,10-13H2,1-2H3/t15-,17-,18+,19-,20-,21-,22-,24-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+/m1/s1
Mol Wt
712.7860000000006
Mol Log P
-1.569899999999995
In Ch Ikey
GRHVHJOALYNPBX-FXBOJMFJSA-N
Num Hdonors
8
Drug Likeness
0.085
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)O)O)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C35H52O15
Num Rotatable Bonds
7