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
- 32986
- Core Entity Id
- 39857
- Source Entity Count
- 1
- Preferred Name
- Securigenin-3beta-o-beta-6-deoxyguloside
- Name En
- Pubchem Id
- 10745251
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C=O)O)O)O
- Molecular Formula
- C29H42O10
- Molecular Weight
- 550.6450
- Inchikey
- BBZHGTMNZHBJKP-KJOFTPIDSA-N
- Inchi
- InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16-,17+,18-,19-,20-,22-,23+,24-,25-,26+,27-,28-,29+/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
- Cas Id
- Ob Score
- Mol Logp
- 0.6059
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Securigenin-3beta-o-beta-6-deoxyguloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Securigenin-3beta-o-beta-6-deoxyguloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043594
Tcmid
19623
Pub Chem
10745251
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16-,17+,18-,19-,20-,22-,23+,24-,25-,26+,27-,28-,29+/m1/s1
Mol Wt
550.6450000000004
Mol Log P
0.6059000000000003
In Ch Ikey
BBZHGTMNZHBJKP-KJOFTPIDSA-N
Num Hdonors
5
Drug Likeness
0.19
Num Hacceptors
10
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
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C=O)O)O)O
Molecular Formula
C29H42O10
Num Rotatable Bonds
4