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
- 20797
- Core Entity Id
- 26297
- Source Entity Count
- 1
- Preferred Name
- Guangsangon a
- Name En
- Pubchem Id
- 11411266
- Smiles Canonical
- CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
- Molecular Formula
- C39H38O10
- Molecular Weight
- 666.7230
- Inchikey
- BHOPRHMDSRVLTF-SAMPUJIESA-N
- Inchi
- InChI=1S/C39H38O10/c1-19-10-29(25-5-4-22(40)17-32(25)44)36(38(47)27-6-7-31(43)26(37(27)46)8-9-39(2,3)48)30(11-19)28-14-21-15-34(49-35(21)18-33(28)45)20-12-23(41)16-24(42)13-20/h4-7,11-18,29-30,36,40-46,48H,8-10H2,1-3H3/t29-,30+,36-/m1/s1
- Isomeric Smiles
- CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.4590
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guangsangon A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guangsangon a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guangsangon a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
guangsangon a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028500
Tcmid
9052
Pub Chem
11411266
Tcmbank
TCMBANKIN048019
Etcm Ingredient
Guangsangon A
Itcmdb Generated
ITX-INGREDIENT-FD21485B2CFC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H38O10/c1-19-10-29(25-5-4-22(40)17-32(25)44)36(38(47)27-6-7-31(43)26(37(27)46)8-9-39(2,3)48)30(11-19)28-14-21-15-34(49-35(21)18-33(28)45)20-12-23(41)16-24(42)13-20/h4-7,11-18,29-30,36,40-46,48H,8-10H2,1-3H3/t29-,30+,36-/m1/s1
Mol Wt
666.7230000000004
Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
Mol Log P
7.45900000000001
In Ch Ikey
BHOPRHMDSRVLTF-SAMPUJIESA-N
Mol2 Path
/TCM_database/2007_3d_all/09053.mol2
Reference
5013
Num Hdonors
8
Drug Likeness
0.061
Num Hacceptors
10
Isomeric Smiles
CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)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)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
Molecular Weight
666.250
Molecular Formula
C39H38O10
Molecular Formula
C39H38O10
Molecular Formula
C39H38O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.061