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
- 20800
- Core Entity Id
- 26301
- Source Entity Count
- 1
- Preferred Name
- Guangsangon d
- Name En
- Pubchem Id
- 117945221
- Smiles Canonical
- CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=CC(=C(C=C4)O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O
- Molecular Formula
- C35H30O10
- Molecular Weight
- 610.6150
- Inchikey
- OXRNOBBGGNLAOV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H30O10/c1-16-10-24(17-2-9-27(39)26(12-17)35-34(44)33(43)23-8-5-20(38)15-30(23)45-35)31(32(42)22-7-4-19(37)14-29(22)41)25(11-16)21-6-3-18(36)13-28(21)40/h2-10,12-15,24-25,31,34-41,44H,11H2,1H3
- Isomeric Smiles
- CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=CC(=C(C=C4)O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3140
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guangsangon D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guangsangon d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guangsangon d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
guangsangon d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL16558843
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16558843
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL16558843
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028503
Tcmid
9055
Pub Chem
117945221
Tcmbank
TCMBANKIN046169
Etcm Ingredient
Guangsangon D
Itcmdb Generated
ITX-INGREDIENT-0DACBCA36AF1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H30O10/c1-16-10-24(17-2-9-27(39)26(12-17)35-34(44)33(43)23-8-5-20(38)15-30(23)45-35)31(32(42)22-7-4-19(37)14-29(22)41)25(11-16)21-6-3-18(36)13-28(21)40/h2-10,12-15,24-25,31,34-41,44H,11H2,1H3
Mol Wt
610.6150000000004
Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=CC(=C(C=C4)O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O
Mol Log P
5.31400000000001
In Ch Ikey
OXRNOBBGGNLAOV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/09056.mol2
Reference
5013
Num Hdonors
7
Drug Likeness
0.115
Num Hacceptors
10
Isomeric Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=CC(=C(C=C4)O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O
Canonical Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=CC(=C(C=C4)O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O
Herb Alias Names
SCHEMBL16558843
Molecular Weight
610.180
Molecular Formula
C35H30O10
Molecular Formula
C35H30O10
Molecular Formula
C35H30O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.115