IngredientID 2635
(2r)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
C20H20O4
Relationship Network
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Herb: 2Ingredient: 1Target: 11Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2635
- Core Entity Id
- 6117
- Source Entity Count
- 1
- Preferred Name
- (2r)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
- Name En
- Pubchem Id
- 7330518
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)O)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- NLTOTZSPOYWSSP-LJQANCHMSA-N
- Inchi
- InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m1/s1
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)C
- Cas Id
- Ob Score
- 5.9850
- Mol Logp
- 4.3130
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-7-Hydroxy-2-[4-Hydroxy-3-(3-Methylbut-2-Enyl)Phenyl]Chroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1688178
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1688178
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04716495
Role
alias
Source
TCMBank
Preferred
No
Name
ent-abyssinone II
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-abyssinone II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ent-abyssinone II
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-4-chromanoneCHEMBL1688178ZINC04716495ent-abyssinone II
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006533HBIN025174
Npass
NPC84289
Tcmid
49
Tcmsp
MOL005019
Sym Map
SMIT06842
Pub Chem
7330518
Tcmbank
TCMBANKIN011771TCMBANKIN008051
Etcm Ingredient
(2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-CD968D5E7E3F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m1/s1
Mol Wt
324.376
Smiles
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)O)C
Mol Log P
4.313000000000003
Version
v1,v2
In Ch Ikey
NLTOTZSPOYWSSP-LJQANCHMSA-N
Ob Score
5.9855.9850667735.985067
Suppress
0
Num Hdonors
2
Drug Likeness
0.826
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)C
Molecule Weight
324.4
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)O)C
Herb Alias Names
ent-abyssinone IICHEMBL1688178
Molecular Weight
324.140
Molecular Weight
324.4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.686
Quantitative Estimate Of Drug Likeness（Qed）
0.826