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
- 13867
- Core Entity Id
- 18582
- Source Entity Count
- 1
- Preferred Name
- Cassiaoccidentalin a
- Name En
- Pubchem Id
- 44257724
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O
- Molecular Formula
- C27H28O13
- Molecular Weight
- 560.5080
- Inchikey
- KCQFNIYRJNSNLG-MTJGCPMUSA-N
- Inchi
- InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10-,19-,20-,22+,24+,25+,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1793
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassiaoccidentalin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassiaoccidentalin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassiaoccidentalin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cassiaoccidentalin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-1,5-Anhydro-6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-ribo-hex-3-ulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1,5-Anhydro-6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-ribo-hex-3-ulose
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3359539
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3359539
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-1,5-Anhydro-6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-ribo-hex-3-ulose5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(4-hydroxyphenyl)chromen-4-one5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-oneCHEMBL3359539
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019872
Npass
NPC268410
Tcmid
3281
Pub Chem
44257724503734
Tcmbank
TCMBANKIN038192
Etcm Ingredient
Cassiaoccidentalin A
Itcmdb Generated
ITX-INGREDIENT-A00C833D4D6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10-,19-,20-,22+,24+,25+,26-,27-/m0/s1
Mol Wt
560.5080000000004
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O
Mol Log P
0.1792999999999997
In Ch Ikey
KCQFNIYRJNSNLG-MTJGCPMUSA-N
Mol2 Path
/TCM_database/2007_3d_all/03281.mol2
Reference
2400
Num Hdonors
7
Drug Likeness
0.227
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O
Herb Alias Names
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-oneCHEMBL3359539(1R)-1,5-Anhydro-6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-ribo-hex-3-ulose5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
Molecular Weight
560.150
Molecular Weight
560.5 g/mol
Molecular Formula
C27H28O13
Molecular Formula
C27H28O13
Molecular Formula
C27H28O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.227