Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25564
- Core Entity Id
- 31610
- Source Entity Count
- 1
- Preferred Name
- Mammea a/ab cyclo d
- Name En
- Pubchem Id
- 15223665
- Smiles Canonical
- CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Molecular Formula
- C25H24O5
- Molecular Weight
- 404.4620
- Inchikey
- YJSXHUXXMDAOCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)19-17(15-9-7-6-8-10-15)13-18(26)29-23(19)16-11-12-25(3,4)30-24(16)20/h6-14,28H,5H2,1-4H3
- Isomeric Smiles
- CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5786
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mammea A/AB cyclo D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mammea a/ab cyclo d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mammea a/ab cyclo d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesua thwaitesii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451993
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451993
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100029
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100029
Role
alias
Source
itcmdb_public
Preferred
No
Name
MAB5
Role
alias
Source
HERB_v2
Preferred
No
Name
MAB5
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385004-01!5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385004-01!5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mesua thwaitesii5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-oneCHEMBL451993LMPK12100029MAB5NCGC00385004-01!5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034373
Npass
NPC249942
Tcmid
13457
Pub Chem
15223665
Tcmbank
TCMBANKIN039668
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)19-17(15-9-7-6-8-10-15)13-18(26)29-23(19)16-11-12-25(3,4)30-24(16)20/h6-14,28H,5H2,1-4H3
Mol Wt
404.4620000000001
Mol Log P
5.578600000000005
In Ch Ikey
YJSXHUXXMDAOCE-UHFFFAOYSA-N
Tcm Name2
Mesua thwaitesii
Mol2 Path
/TCM_database/2007_3d_all/13464.mol2
Reference
1521, 5478
Num Hdonors
1
Drug Likeness
0.454
Num Hacceptors
5
Isomeric Smiles
CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Canonical Smiles
CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Herb Alias Names
MAB55-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarinCHEMBL451993LMPK121000295-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-oneNCGC00385004-01!5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Molecular Weight
404.5 g/mol
Molecular Formula
C25H24O5
Num Rotatable Bonds
4