Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9600
- Core Entity Id
- 13838
- Source Entity Count
- 1
- Preferred Name
- Acronyculatine
- Name En
- Pubchem Id
- 10892453
- Smiles Canonical
- CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
- Molecular Formula
- C19H24O4
- Molecular Weight
- 316.3970
- Inchikey
- SNOBAAJBUYVOEZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2963
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acronyculatin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acronyculatin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acronyculatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acronyculatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
沙塘木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA TANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pedunculate Acronychia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
578716-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
578716-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
ACRONYCULATIN E
Role
alias
Source
HERB_v2
Preferred
No
Name
ACRONYCULATIN E
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446725
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446725
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Acronyculatin E沙塘木SHA TANG MUPedunculate Acronychia1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone578716-71-9CHEMBL446725
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014618
Npass
NPC101752
Tcmid
575
Pub Chem
10892453
Tcmbank
TCMBANKIN014045TCMBANKIN024351
Etcm Ingredient
Acronyculatin E
Itcmdb Generated
ITX-INGREDIENT-63F1D5B96BA3ITX-INGREDIENT-E73570FFD60C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3
Mol Wt
316.397
Smiles
CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
Mol Log P
4.296300000000003
In Ch Ikey
SNOBAAJBUYVOEZ-UHFFFAOYSA-N
Tcm Name
沙塘木
Tcm Name2
SHA TANG MU
Mol2 Path
/TCM_database/2007_3d_all/00575.mol2
Reference
4704
Num Hdonors
1
Tcm Name En
Pedunculate Acronychia
Drug Likeness
0.665
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
Herb Alias Names
ACRONYCULATIN E1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone1-(5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl)ethanoneCHEMBL446725578716-71-9
Molecular Weight
316.170
Molecular Weight
316.4 g/mol
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.078
Quantitative Estimate Of Drug Likeness（Qed）
0.665