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
- 12869
- Core Entity Id
- 17474
- Source Entity Count
- 1
- Preferred Name
- Blumeatin
- Name En
- Pubchem Id
- 70696494
- Smiles Canonical
- COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=CC(=C3)O)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- YEYLMQKEGSQNGZ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
- Isomeric Smiles
- COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5185
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blumeatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blumeatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Blumeatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Blumeatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
艾纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balsamiferous Blumea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-(3,5-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(3,5-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxychroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxychroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
118024-26-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
118024-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-BENZOPYRAN-4-ONE, 2-(3,5-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-BENZOPYRAN-4-ONE, 2-(3,5-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3',5'-Trihydroxy-7-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,3',5'-Trihydroxy-7-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Bluemeatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bluemeatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
FYN981DTL9
Role
alias
Source
HERB_v2
Preferred
No
Name
FYN981DTL9
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FYN981DTL9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FYN981DTL9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
艾纳香AI NA XIANGBalsamiferous Blumea(2S)-2-(3,5-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one(2S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one(S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxychroman-4-one118024-26-34H-1-BENZOPYRAN-4-ONE, 2-(3,5-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-, (2S)-5,3',5'-Trihydroxy-7-methoxyflavanoneBluemeatinFYN981DTL9UNII-FYN981DTL9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018684
Npass
NPC73028
Tcmid
2521
Pub Chem
70696494
Tcmbank
TCMBANKIN040345
Etcm Ingredient
Blumeatin
Itcmdb Generated
ITX-INGREDIENT-CC271CB7FA22
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Mol Wt
302.282
Mol Log P
2.518500000000003
In Ch Ikey
YEYLMQKEGSQNGZ-AWEZNQCLSA-N
Tcm Name
艾纳香
Tcm Name2
AI NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/02521.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Balsamiferous Blumea
Drug Likeness
0.789
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)O)O
Canonical Smiles
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=CC(=C3)O)O)O
Herb Alias Names
118024-26-3FYN981DTL95,3',5'-Trihydroxy-7-methoxyflavanoneUNII-FYN981DTL9Bluemeatin(2S)-2-(3,5-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one4H-1-BENZOPYRAN-4-ONE, 2-(3,5-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-, (2S)-(2S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one(S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxychroman-4-one
Molecular Weight
302.080
Molecular Weight
302.28 g/mol
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.789