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
- 3775
- Core Entity Id
- 7382
- Source Entity Count
- 1
- Preferred Name
- 3'-acetylheliosupine
- Name En
- Pubchem Id
- 6431047
- Smiles Canonical
- CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
- Molecular Formula
- C22H33NO8
- Molecular Weight
- 439.5050
- Inchikey
- LHYJPODIMQKZHJ-FJWBOZQWSA-N
- Inchi
- InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8755
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-acetylheliosupine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-acetylheliosupine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-acetylheliosupine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
31514-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
31514-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
31514-30-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007878
Npass
NPC241304
Tcmid
37193
Pub Chem
6431047
Tcmbank
TCMBANKIN025142
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m1/s1
Mol Wt
439.5050000000002
Smiles
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
Mol Log P
0.8755000000000006
In Ch Ikey
LHYJPODIMQKZHJ-FJWBOZQWSA-N
Num Hdonors
2
Drug Likeness
0.245
Num Hacceptors
9
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
Canonical Smiles
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
Herb Alias Names
31514-30-4
Molecular Weight
439.5 g/mol
Molecular Formula
C22H33NO8
Molecular Formula
C22H33NO8
Num Rotatable Bonds
8