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
- 7946
- Core Entity Id
- 12007
- Source Entity Count
- 1
- Preferred Name
- 6'-palmityl-alpha-spinasteryl-beta-d-glucoside
- Name En
- Pubchem Id
- 100926730
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O)O
- Molecular Formula
- C51H88O7
- Molecular Weight
- 813.2580
- Inchikey
- MHTLMDOOOKZQCO-ABASJPMTSA-N
- Inchi
- InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-24,26,35-39,41-44,46-49,53-55H,8-22,25,27-34H2,1-7H3/b24-23+/t36-,37-,38+,39+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H](C4=CC[C@H]3C2)CC[C@@H]5[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 11.6572
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-palmityl-alpha-spinasteryl-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6'-palmityl-alpha-spinasteryl-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
54964-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
54964-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762561
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762561
Role
alias
Source
itcmdb_public
Preferred
No
Name
Securisteroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Securisteroside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
54964-57-7AKOS040762561Securisteroside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012747
Tcmid
16558
Pub Chem
100926730
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-24,26,35-39,41-44,46-49,53-55H,8-22,25,27-34H2,1-7H3/b24-23+/t36-,37-,38+,39+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
Mol Wt
813.258
Mol Log P
11.65719999999999
In Ch Ikey
MHTLMDOOOKZQCO-ABASJPMTSA-N
Num Hdonors
3
Drug Likeness
0.054
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H](C4=CC[C@H]3C2)CC[C@@H]5[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O)O
Herb Alias Names
54964-57-7SecuristerosideAKOS040762561
Molecular Formula
C51H88O7
Num Rotatable Bonds
23