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
- 13485
- Core Entity Id
- 18158
- Source Entity Count
- 1
- Preferred Name
- Caloxanthone b
- Name En
- Pubchem Id
- 102066908
- Smiles Canonical
- CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(C)C
- Molecular Formula
- C24H26O6
- Molecular Weight
- 410.4660
- Inchikey
- DNRJSJQWXWNVSH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3
- Isomeric Smiles
- CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9332
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caloxanthone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caloxanthone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caloxanthone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caloxanthone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
155233-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
155233-17-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763030
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763030
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
155233-17-3AKOS040763030
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019416
Npass
NPC310735
Tcmid
2999
Pub Chem
102066908
Tcmbank
TCMBANKIN040145
Etcm Ingredient
Caloxanthone B
Itcmdb Generated
ITX-INGREDIENT-6980FE0B26F2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3
Mol Wt
410.4660000000002
Smiles
CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(C)C
Mol Log P
4.933200000000005
In Ch Ikey
DNRJSJQWXWNVSH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02999.mol2
Reference
3866
Num Hdonors
2
Drug Likeness
0.47
Num Hacceptors
6
Isomeric Smiles
CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(C)C
Canonical Smiles
CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(C)C
Herb Alias Names
155233-17-3AKOS040763030
Molecular Weight
410.170
Molecular Weight
410.5 g/mol
Molecular Formula
C24H26O6
Molecular Formula
C24H26O6
Molecular Formula
C24H26O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.855
Quantitative Estimate Of Drug Likeness（Qed）
0.470