Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15526
- Core Entity Id
- 20425
- Source Entity Count
- 1
- Preferred Name
- Cudraxanthone j
- Name En
- Pubchem Id
- 21591069
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C=CC4=C3CC(O4)C(C)(C)O)C
- Molecular Formula
- C23H24O6
- Molecular Weight
- 396.4390
- Inchikey
- CIFXWYICBJRMRC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)10-15(25)20-21(26)19-13-9-18(23(3,4)27)28-16(13)7-8-17(19)29-22(12)20/h5,7-8,10,18,24-25,27H,6,9H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C=CC4=C3CC(O4)C(C)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9405
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cudraxanthone J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cudraxanthone j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cudraxanthone j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cudraxanthone j
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021887
Npass
NPC191650
Tcmid
4342
Pub Chem
21591069
Tcmbank
TCMBANKIN048436
Etcm Ingredient
Cudraxanthone J
Itcmdb Generated
ITX-INGREDIENT-3660CE61760A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)10-15(25)20-21(26)19-13-9-18(23(3,4)27)28-16(13)7-8-17(19)29-22(12)20/h5,7-8,10,18,24-25,27H,6,9H2,1-4H3
Mol Wt
396.4390000000002
Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C=CC4=C3CC(O4)C(C)(C)O)C
Mol Log P
3.940500000000005
In Ch Ikey
CIFXWYICBJRMRC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04343.mol2
Reference
2513
Num Hdonors
3
Drug Likeness
0.458
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C=CC4=C3CC(O4)C(C)(C)O)C
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C=CC4=C3CC(O4)C(C)(C)O)C
Molecular Weight
396.160
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.508
Quantitative Estimate Of Drug Likeness（Qed）
0.458