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
- 26430
- Core Entity Id
- 32567
- Source Entity Count
- 1
- Preferred Name
- Michelalbine
- Name En
- Pubchem Id
- 10378981
- Smiles Canonical
- C1CNC2C(C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O
- Molecular Formula
- C17H15NO3
- Molecular Weight
- 281.3110
- Inchikey
- CKIYSMRPIBQTHQ-JKSUJKDBSA-N
- Inchi
- InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1
- Isomeric Smiles
- C1CN[C@@H]2[C@@H](C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3161
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Michelalbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Michelalbine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Michelalbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Michelalbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
michelalbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12S,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3175-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3175-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763327
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763327
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16997
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16997
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80850
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80850
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27151345
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27151345
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(12S,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol3175-84-6AKOS040763327C16997CHEBI:80850Q27151345
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035494
Npass
NPC267396
Tcmid
14819
Sym Map
SMIT25450
Pub Chem
10378981
Tcmbank
TCMBANKIN034677
Etcm Ingredient
Michelalbine
Itcmdb Generated
ITX-INGREDIENT-5BAD5771FA94ITX-INGREDIENT-99D1FF62BE50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1
Mol Wt
281.311
Smiles
C1CNC2C(C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O
Mol Log P
2.316100000000001
Version
v2
In Ch Ikey
CKIYSMRPIBQTHQ-JKSUJKDBSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.778
Num Hacceptors
4
Isomeric Smiles
C1CN[C@@H]2[C@@H](C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O
Canonical Smiles
C1CNC2C(C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O
Herb Alias Names
(12S,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol3175-84-6(12S,13R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-13-olCHEBI:80850AKOS040763327C16997Q27151345
Molecular Weight
281.110
Molecular Weight
281.3 g/mol
Molecular Formula
C17H15NO3
Molecular Formula
C17H15NO3
Molecular Formula
C17H15NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.778