Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21164
- Core Entity Id
- 26711
- Source Entity Count
- 1
- Preferred Name
- Heliosupine n-oxide
- Name En
- Pubchem Id
- 163196230
- Smiles Canonical
- CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
- Molecular Formula
- C20H31NO8
- Molecular Weight
- 413.4670
- Inchikey
- KDJGEXAPDZNXSD-MIFYRBSSSA-N
- Inchi
- InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+,21?/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 0.3173
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heliosupine N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heliosupine n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heliosupine n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heliosupine n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS040735080
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735080
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229135
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0137087
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0137087
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-131574
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-131574
Role
alias
Source
HERB_v2
Preferred
No
Name
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
heliosupinen-oxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS040735080CHEBI:229135CS-0137087HY-131574[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoateheliosupinen-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028963
Npass
NPC121263
Tcmid
310709316
Pub Chem
163196230
Tcmbank
TCMBANKIN026332
Etcm Ingredient
Heliosupine N-oxide
Itcmdb Generated
ITX-INGREDIENT-89CF53842FFD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+,21?/m0/s1
Mol Wt
413.4670000000001
Smiles
CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
Mol Log P
0.3173000000000004
In Ch Ikey
KDJGEXAPDZNXSD-MIFYRBSSSA-N
Num Hdonors
3
Drug Likeness
0.178
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O)[O-]
Canonical Smiles
CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
Herb Alias Names
CHEBI:229135AKOS040735080HY-131574CS-0137087[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Molecular Weight
414.210
Molecular Formula
C20H32NO8+
Molecular Formula
C20H31NO8
Molecular Formula
C20H31NO8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.201