Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25570
- Core Entity Id
- 31616
- Source Entity Count
- 1
- Preferred Name
- Mammea a/bb
- Name En
- Pubchem Id
- 11750116
- Smiles Canonical
- CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
- Molecular Formula
- C25H26O5
- Molecular Weight
- 406.4780
- Inchikey
- ZZRRSYITGMMRPP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3
- Isomeric Smiles
- CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6087
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mammea A/BB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mammea A/BB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mammea a/bb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mammea a/bb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mammea harmandii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 8CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 8CI
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6916-62-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6916-62-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175252
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175252
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL511832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL511832
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101318164
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318164
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100021
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100021
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6907224
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6907224
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mammea harmandii5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 8CI5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one6916-62-7CHEBI:175252CHEMBL511832DTXSID101318164LMPK12100021SCHEMBL6907224
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034379
Npass
NPC112791
Tcmid
13462
Pub Chem
11750116
Tcmbank
TCMBANKIN038855
Etcm Ingredient
Mammea A/BB
Itcmdb Generated
ITX-INGREDIENT-204D5C6A0FAF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3
Mol Wt
406.4780000000001
Mol Log P
5.608700000000007
In Ch Ikey
ZZRRSYITGMMRPP-UHFFFAOYSA-N
Tcm Name2
Mammea harmandii
Mol2 Path
/TCM_database/2007_3d_all/13469.mol2
Reference
1521, 3870, 5478
Num Hdonors
2
Drug Likeness
0.316
Num Hacceptors
5
Isomeric Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
Canonical Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
Herb Alias Names
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin6916-62-7CHEMBL511832SCHEMBL6907224CHEBI:175252DTXSID101318164LMPK121000215,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 8CI5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one
Molecular Weight
406.180
Molecular Weight
406.5 g/mol
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.316