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
- 28773
- Core Entity Id
- 35168
- Source Entity Count
- 1
- Preferred Name
- Ovalifoliolatin a
- Name En
- Pubchem Id
- 11727074
- Smiles Canonical
- COC1=C2C=C(C=CCCC(=O)C(CC3=CC=C(O2)C=C3)O)C=C1
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- BLQMQLZCNMRVFZ-BWDYHRDRSA-N
- Inchi
- InChI=1S/C20H20O4/c1-23-19-11-8-14-4-2-3-5-17(21)18(22)12-15-6-9-16(10-7-15)24-20(19)13-14/h2,4,6-11,13,18,22H,3,5,12H2,1H3/b4-2+/t18-/m0/s1
- Isomeric Smiles
- COC1=C2C=C(/C=C/CCC(=O)[C@H](CC3=CC=C(O2)C=C3)O)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 3.7670
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ovalifoliolatin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ovalifoliolatin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ovalifoliolatin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8E,13S)-13-Hydroxy-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8E,13S)-13-hydroxy-4-methoxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
674292-88-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
674292-88-7
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8E,13S)-13-Hydroxy-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one(8E,13S)-13-hydroxy-4-methoxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one674292-88-7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038413
Npass
NPC48424
Tcmid
16264
Pub Chem
11727074
Tcmbank
TCMBANKIN044388
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O4/c1-23-19-11-8-14-4-2-3-5-17(21)18(22)12-15-6-9-16(10-7-15)24-20(19)13-14/h2,4,6-11,13,18,22H,3,5,12H2,1H3/b4-2+/t18-/m0/s1
Mol Wt
324.376
Smiles
COC1=C2C=C(C=CCCC(=O)C(CC3=CC=C(O2)C=C3)O)C=C1
Mol Log P
3.767000000000002
In Ch Ikey
BLQMQLZCNMRVFZ-BWDYHRDRSA-N
Mol2 Path
/TCM_database/2007_3d_all/16275.mol2
Reference
4380
Num Hdonors
1
Drug Likeness
0.867
Num Hacceptors
4
Isomeric Smiles
COC1=C2C=C(/C=C/CCC(=O)[C@H](CC3=CC=C(O2)C=C3)O)C=C1
Canonical Smiles
COC1=C2C=C(C=CCCC(=O)C(CC3=CC=C(O2)C=C3)O)C=C1
Herb Alias Names
(8E,13S)-13-Hydroxy-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one(8E,13S)-13-hydroxy-4-methoxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one674292-88-7
Molecular Weight
324.4 g/mol
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
1