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
- 35262
- Core Entity Id
- 42379
- Source Entity Count
- 1
- Preferred Name
- Tibeticanol
- Name En
- Pubchem Id
- 11598276
- Smiles Canonical
- C1=CC(=C(C=C1C=CC2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3C=CC4=CC(=CC(=C4)O)O)O)O)O)O
- Molecular Formula
- C28H22O8
- Molecular Weight
- 486.4760
- Inchikey
- LRKNRUGVNBJHFV-AGYHSSTASA-N
- Inchi
- InChI=1S/C28H22O8/c29-19-7-16(8-20(30)12-19)2-4-17-11-25(34)26(35)14-22(17)28-18(10-21(31)13-27(28)36)5-1-15-3-6-23(32)24(33)9-15/h1-14,29-36H/b4-2+,5-1+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3/C=C/C4=CC(=CC(=C4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3392
- Num H Donors
- 8
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tibeticanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tibeticanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tibeticanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tibeticanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛刺锦鸡儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO CI JIN JI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibet Peasshrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
870150-60-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
870150-60-0
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛刺锦鸡儿MAO CI JIN JI ERTibet Peasshrub5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol870150-60-0
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046407
Npass
NPC111742
Tcmid
21353
Pub Chem
11598276
Tcmbank
TCMBANKIN040515
Etcm Ingredient
Tibeticanol
Itcmdb Generated
ITX-INGREDIENT-A36672F86039
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H22O8/c29-19-7-16(8-20(30)12-19)2-4-17-11-25(34)26(35)14-22(17)28-18(10-21(31)13-27(28)36)5-1-15-3-6-23(32)24(33)9-15/h1-14,29-36H/b4-2+,5-1+
Mol Wt
486.4760000000002
Mol Log P
5.33920000000001
In Ch Ikey
LRKNRUGVNBJHFV-AGYHSSTASA-N
Tcm Name
毛刺锦鸡儿
Tcm Name2
MAO CI JIN JI ER
Mol2 Path
/TCM_database/2007_3d_all/21369.mol2
Reference
4514
Num Hdonors
8
Tcm Name En
Tibet Peasshrub
Drug Likeness
0.138
Num Hacceptors
8
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3/C=C/C4=CC(=CC(=C4)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3C=CC4=CC(=CC(=C4)O)O)O)O)O)O
Herb Alias Names
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol5-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-(2-((E)-2-(3,5-dihydroxyphenyl)ethenyl)-4,5-dihydroxyphenyl)benzene-1,3-diol870150-60-0
Molecular Weight
486.130
Molecular Weight
486.5 g/mol
Molecular Formula
C28H22O8
Molecular Formula
C28H22O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.138