Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11775
- Core Entity Id
- 16258
- Source Entity Count
- 1
- Preferred Name
- Atalaphyllinine
- Name En
- Pubchem Id
- 122681
- Smiles Canonical
- CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C
- Molecular Formula
- C23H23NO4
- Molecular Weight
- 377.4400
- Inchikey
- QJMYUQUOPGKBEZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26)
- Isomeric Smiles
- CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7854
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atalaphyllinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atalaphyllinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atalaphyllinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atalaphyllinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
56296-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
56296-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3-dimethyl-5-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3-dimethyl-5-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040750615
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040750615
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atalaphillinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Atalaphillinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508187
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508187
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90204833
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90204833
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
56296-87-86,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3-dimethyl-5-(3-methyl-2-butenyl)-AKOS040750615AtalaphillinineCHEMBL508187DTXSID90204833
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017270
Npass
NPC176113
Tcmid
1959
Pub Chem
122681
Tcmbank
TCMBANKIN041436
Etcm Ingredient
Atalaphyllinine
Itcmdb Generated
ITX-INGREDIENT-ABC499EFB200
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26)
Mol Wt
377.4400000000001
Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C
Mol Log P
4.785400000000004
In Ch Ikey
QJMYUQUOPGKBEZ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01959.mol2
Reference
3075
Num Hdonors
3
Drug Likeness
0.443
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C
Herb Alias Names
Atalaphillinine56296-87-86,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3-dimethyl-5-(3-methyl-2-butenyl)-CHEMBL508187DTXSID90204833AKOS040750615
Molecular Weight
377.160
Molecular Weight
377.4 g/mol
Molecular Formula
C23H23NO4
Molecular Formula
C23H23NO4
Molecular Formula
C23H23NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.774
Quantitative Estimate Of Drug Likeness（Qed）
0.443