Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25569
- Core Entity Id
- 31615
- Source Entity Count
- 1
- Preferred Name
- Mammea a/ba
- Name En
- Pubchem Id
- 5748555
- Smiles Canonical
- CC(C)CC(=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
- SBHOAZQBEGVQLJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3
- Isomeric Smiles
- CC(C)CC(=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/BA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mammea A/BA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mammea a/ba
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mammea a/ba
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
美洲曼密苹果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI ZHOU MAN MI PING GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mammee Apple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methylbutyryl)-4-phenyl-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methylbutyryl)-4-phenyl-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5224-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5224-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69992
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69992
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL511810
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL511810
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_004924
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_004924
Role
alias
Source
itcmdb_public
Preferred
No
Name
isomammeisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
isomammeisin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美洲曼密苹果MEI ZHOU MAN MI PING GUOMammee Apple2H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methylbutyryl)-4-phenyl-2H-1-benzopyran-2-one5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin5224-54-4CHEBI:69992CHEMBL511810KBio2_004924isomammeisin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034378
Npass
NPC196137
Tcmid
13461
Pub Chem
5748555
Tcmbank
TCMBANKIN044261
Etcm Ingredient
Mammea A/BA
Itcmdb Generated
ITX-INGREDIENT-3C1D7C4EFFFC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3
Mol Wt
406.4780000000001
Mol Log P
5.608700000000007
In Ch Ikey
SBHOAZQBEGVQLJ-UHFFFAOYSA-N
Tcm Name
美洲曼密苹果
Tcm Name2
MEI ZHOU MAN MI PING GUO
Mol2 Path
/TCM_database/2007_3d_all/13468.mol2
Reference
1521, 5478
Num Hdonors
2
Tcm Name En
Mammee Apple
Drug Likeness
0.316
Num Hacceptors
5
Isomeric Smiles
CC(C)CC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
Canonical Smiles
CC(C)CC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
Herb Alias Names
5224-54-4isomammeisinCHEMBL511810CHEBI:699922H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methylbutyryl)-4-phenyl-2H-1-benzopyran-2-oneKBio2_004924
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)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.316