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
- 13871
- Core Entity Id
- 18586
- Source Entity Count
- 1
- Preferred Name
- Cassigarol a
- Name En
- Pubchem Id
- 129314
- Smiles Canonical
- C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O
- Molecular Formula
- C28H24O8
- Molecular Weight
- 488.4920
- Inchikey
- SJCXTMZZGQRDQF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2
- Isomeric Smiles
- C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3940
- Num H Donors
- 8
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassigarol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassigarol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassigarol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cassigarol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
106387-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
106387-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-(3,4-Dihydroxyphenyl)-5-[(3,5-dihydroxyphenyl)methyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-(3,4-Dihydroxyphenyl)-5-[(3,5-dihydroxyphenyl)methyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Dibenzo(a,d)cycloheptene-2,3,6,8-tetrol, 11-(3,4-dihydroxyphenyl)-5-((3,5-dihydroxyphenyl)methyl)-10,11-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Dibenzo(a,d)cycloheptene-2,3,6,8-tetrol, 11-(3,4-dihydroxyphenyl)-5-((3,5-dihydroxyphenyl)methyl)-10,11-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70909995
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70909995
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol106387-02-411-(3,4-Dihydroxyphenyl)-5-[(3,5-dihydroxyphenyl)methyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol5H-Dibenzo(a,d)cycloheptene-2,3,6,8-tetrol, 11-(3,4-dihydroxyphenyl)-5-((3,5-dihydroxyphenyl)methyl)-10,11-dihydro-DTXSID70909995
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019879
Npass
NPC211581
Tcmid
3285
Pub Chem
129314
Tcmbank
TCMBANKIN049817
Etcm Ingredient
Cassigarol A
Itcmdb Generated
ITX-INGREDIENT-059E7D8DC30B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2
Mol Wt
488.4920000000001
Smiles
C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O
Mol Log P
4.394000000000009
In Ch Ikey
SJCXTMZZGQRDQF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03285.mol2
Reference
4068
Num Hdonors
8
Drug Likeness
0.197
Num Hacceptors
8
Isomeric Smiles
C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O
Canonical Smiles
C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O
Herb Alias Names
106387-02-410-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol5H-Dibenzo(a,d)cycloheptene-2,3,6,8-tetrol, 11-(3,4-dihydroxyphenyl)-5-((3,5-dihydroxyphenyl)methyl)-10,11-dihydro-10-(3,4-dihydroxyphenyl)-2-((3,5-dihydroxyphenyl)methyl)tricyclo(9.4.0.03,8)pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrolDTXSID7090999511-(3,4-Dihydroxyphenyl)-5-[(3,5-dihydroxyphenyl)methyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol
Molecular Weight
488.150
Molecular Weight
488.5 g/mol
Molecular Formula
C28H24O8
Molecular Formula
C28H24O8
Molecular Formula
C28H24O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.197