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
- 7427
- Core Entity Id
- 11436
- Source Entity Count
- 1
- Preferred Name
- 6aalpha,12aalpha-12a-hydroxyelliptone
- Name En
- Pubchem Id
- 183157
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC
- Molecular Formula
- C20H16O7
- Molecular Weight
- 368.3410
- Inchikey
- KHAJUSVOOGYFIJ-PXNSSMCTSA-N
- Inchi
- InChI=1S/C20H16O7/c1-23-15-7-12-14(8-16(15)24-2)26-9-17-20(12,22)19(21)11-3-4-13-10(5-6-25-13)18(11)27-17/h3-8,17,22H,9H2,1-2H3/t17-,20-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)[C@@]3([C@H](CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6739
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6a-alpha,12a-alpha-12a-Hydroxyelliptone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6aalpha,12aalpha-12a-hydroxyelliptone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6aalpha,12aalpha-12a-hydroxyelliptone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,12,12a-dihydro-6a-hydroxy-8,9-dimethoxy-, (6aS-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,12,12a-dihydro-6a-hydroxy-8,9-dimethoxy-, (6aS-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
111058-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
111058-83-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6a-alpha,12a-alpha-12a-Hydroxyelliptone(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,12,12a-dihydro-6a-hydroxy-8,9-dimethoxy-, (6aS-cis)-111058-83-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012151
Tcmid
10066
Pub Chem
183157
Etcm Ingredient
6a-alpha,12a-alpha-12a-Hydroxyelliptone
Itcmdb Generated
ITX-INGREDIENT-5910CEE690D1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O7/c1-23-15-7-12-14(8-16(15)24-2)26-9-17-20(12,22)19(21)11-3-4-13-10(5-6-25-13)18(11)27-17/h3-8,17,22H,9H2,1-2H3/t17-,20-/m0/s1
Mol Wt
368.3410000000001
Mol Log P
2.673900000000001
In Ch Ikey
KHAJUSVOOGYFIJ-PXNSSMCTSA-N
Num Hdonors
1
Drug Likeness
0.744
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C2C(=C1)[C@@]3([C@H](CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC
Herb Alias Names
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,12,12a-dihydro-6a-hydroxy-8,9-dimethoxy-, (6aS-cis)-111058-83-4
Molecular Weight
368.090
Molecular Formula
C20H16O7
Molecular Formula
C20H16O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.279
Quantitative Estimate Of Drug Likeness（Qed）
0.744