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
- 10619
- Core Entity Id
- 14965
- Source Entity Count
- 1
- Preferred Name
- Amoradicin
- Name En
- Pubchem Id
- 11178127
- Smiles Canonical
- CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C
- Molecular Formula
- C26H30O6
- Molecular Weight
- 438.5200
- Inchikey
- JYYYAFQRQMMXDY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H30O6/c1-14(2)6-9-17-24(30)23-21(29)13-22(16-8-11-19(27)20(28)12-16)32-26(23)18(25(17)31-5)10-7-15(3)4/h6-8,11-12,22,27-28,30H,9-10,13H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5359
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amoradicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amoradicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amoradicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amoradicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
83677-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
83677-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140578
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140578
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one83677-03-6LMPK12140578
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015885
Npass
NPC311459
Tcmid
1071
Pub Chem
11178127
Tcmbank
TCMBANKIN046312
Etcm Ingredient
Amoradicin
Itcmdb Generated
ITX-INGREDIENT-51A7F7568221
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O6/c1-14(2)6-9-17-24(30)23-21(29)13-22(16-8-11-19(27)20(28)12-16)32-26(23)18(25(17)31-5)10-7-15(3)4/h6-8,11-12,22,27-28,30H,9-10,13H2,1-5H3
Mol Wt
438.5200000000002
Smiles
CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C
Mol Log P
5.535900000000007
In Ch Ikey
JYYYAFQRQMMXDY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01071.mol2
Reference
4416
Num Hdonors
3
Drug Likeness
0.405
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C
Herb Alias Names
LMPK121405782-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one83677-03-6
Molecular Weight
438.200
Molecular Weight
438.5 g/mol
Molecular Formula
C26H30O6
Molecular Formula
C26H30O6
Molecular Formula
C26H30O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.373
Quantitative Estimate Of Drug Likeness（Qed）
0.405