Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11773
- Core Entity Id
- 16255
- Source Entity Count
- 1
- Preferred Name
- Atalaphyllidine
- Name En
- Pubchem Id
- 5479542
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C
- Molecular Formula
- C18H15NO4
- Molecular Weight
- 309.3210
- Inchikey
- QMIBOFBCPAGGAC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22)
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2767
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atalaphyllidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atalaphyllidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atalaphyllidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atalaphyllidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,12-Dihydro-6,11-dihydroxy-3,3-dimethyl-7h-pyrano[2,3-c]acridin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,12-Dihydro-6,11-dihydroxy-3,3-dimethyl-7h-pyrano[2,3-c]acridin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
57959-88-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
57959-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50021613
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50021613
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452220
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452220
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-293800
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-293800
Role
alias
Source
itcmdb_public
Preferred
No
Name
atolaphyllidine
Role
alias
Source
HERB_v2
Preferred
No
Name
atolaphyllidine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,12-Dihydro-6,11-dihydroxy-3,3-dimethyl-7h-pyrano[2,3-c]acridin-7-one57959-88-36,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-oneBDBM50021613CHEMBL452220DB-293800atolaphyllidine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017268
Npass
NPC218303
Tcmid
1958
Pub Chem
5479542
Tcmbank
TCMBANKIN043901
Etcm Ingredient
Atalaphyllidine
Itcmdb Generated
ITX-INGREDIENT-29368A6A25F3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22)
Mol Wt
309.321
Smiles
CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C
Mol Log P
3.276700000000002
In Ch Ikey
QMIBOFBCPAGGAC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01958.mol2
Reference
3075
Num Hdonors
3
Drug Likeness
0.557
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C
Herb Alias Names
atolaphyllidineCHEMBL4522206,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-oneBDBM5002161357959-88-3DB-2938003,12-Dihydro-6,11-dihydroxy-3,3-dimethyl-7h-pyrano[2,3-c]acridin-7-one
Molecular Weight
309.100
Molecular Weight
309.3 g/mol
Molecular Formula
C18H15NO4
Molecular Formula
C18H15NO4
Molecular Formula
C18H15NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.806
Quantitative Estimate Of Drug Likeness（Qed）
0.557