Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9596
- Core Entity Id
- 13834
- Source Entity Count
- 1
- Preferred Name
- Acronyculatinb
- Name En
- Pubchem Id
- 11067612
- Smiles Canonical
- CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)CC(O2)C(C)(C)O)C
- Molecular Formula
- C19H26O5
- Molecular Weight
- 334.4120
- Inchikey
- JWXVSQGKALYNIU-CQSZACIVSA-N
- Inchi
- InChI=1S/C19H26O5/c1-10(2)7-8-12-17-13(9-14(24-17)19(4,5)22)16(21)15(11(3)20)18(12)23-6/h7,14,21-22H,8-9H2,1-6H3/t14-/m1/s1
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C[C@@H](O2)C(C)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1865
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acronyculatin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acronyculatin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acronyculatinb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acronyculatinb
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-((2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
578716-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
578716-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
ACRONYCULATIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACRONYCULATIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458308
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL458308
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Acronyculatin B沙塘木SHA TANG MUPedunculate Acronychia1-((2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl)ethanone1-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone578716-68-4CHEMBL458308
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014615
Npass
NPC74397
Tcmid
572
Pub Chem
11067612
Tcmbank
TCMBANKIN012480TCMBANKIN012592
Etcm Ingredient
Acronyculatin B
Itcmdb Generated
ITX-INGREDIENT-911DC898EF9BITX-INGREDIENT-AC303B562921
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O5/c1-10(2)7-8-12-17-13(9-14(24-17)19(4,5)22)16(21)15(11(3)20)18(12)23-6/h7,14,21-22H,8-9H2,1-6H3/t14-/m1/s1
Mol Wt
334.4120000000001
Smiles
CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)CC(O2)C(C)(C)O)C
Mol Log P
3.186500000000001
In Ch Ikey
JWXVSQGKALYNIU-CQSZACIVSA-N
Tcm Name
沙塘木
Tcm Name2
SHA TANG MU
Mol2 Path
/TCM_database/2007_3d_all/00572.mol2
Reference
4704
Num Hdonors
2
Tcm Name En
Pedunculate Acronychia
Drug Likeness
0.639
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C[C@@H](O2)C(C)(C)O)C
Canonical Smiles
CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)CC(O2)C(C)(C)O)C
Herb Alias Names
ACRONYCULATIN B1-((2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl)ethanone1-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]ethanoneCHEMBL458308578716-68-4
Molecular Weight
334.180
Molecular Weight
334.4 g/mol
Molecular Formula
C19H26O5
Molecular Formula
C19H26O5
Molecular Formula
C19H26O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.081
Quantitative Estimate Of Drug Likeness（Qed）
0.639