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
- 20367
- Core Entity Id
- 25818
- Source Entity Count
- 1
- Preferred Name
- Globulixanthone e
- Name En
- Pubchem Id
- 5317659
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1)C3=C(C(=C(C4=C3OC5=C(C4=O)C(=CC=C5)O)O)O)OC)C(=O)C6=CC7=C(C=CC(O7)(C)C)C=C6O2)C
- Molecular Formula
- C37H30O9
- Molecular Weight
- 618.6380
- Inchikey
- SXUKJQYYMVBYFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H30O9/c1-17(2)9-10-18-11-12-20(26-30(39)21-16-24-19(13-14-37(3,4)46-24)15-25(21)45-34(18)26)27-35-29(32(41)33(42)36(27)43-5)31(40)28-22(38)7-6-8-23(28)44-35/h6-9,11-16,38,41-42H,10H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1)C3=C4C(=C(C(=C3OC)O)O)C(=O)C5=C(C=CC=C5O4)O)C(=O)C6=C(O2)C=C7C=CC(OC7=C6)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6911
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Globulixanthone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Globulixanthone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
globulixanthone e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027969
Npass
NPC215327
Tcmid
8556
Pub Chem
5317659
Tcmbank
TCMBANKIN048885
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H30O9/c1-17(2)9-10-18-11-12-20(26-30(39)21-16-24-19(13-14-37(3,4)46-24)15-25(21)45-34(18)26)27-35-29(32(41)33(42)36(27)43-5)31(40)28-22(38)7-6-8-23(28)44-35/h6-9,11-16,38,41-42H,10H2,1-5H3
Mol Wt
618.6380000000001
Smiles
CC(=CCC1=C2C(=C(C=C1)C3=C(C(=C(C4=C3OC5=C(C4=O)C(=CC=C5)O)O)O)OC)C(=O)C6=CC7=C(C=CC(O7)(C)C)C=C6O2)C
Mol Log P
7.691100000000008
In Ch Ikey
SXUKJQYYMVBYFN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/08557.mol2
Reference
2029
Num Hdonors
3
Drug Likeness
0.103
Num Hacceptors
9
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1)C3=C4C(=C(C(=C3OC)O)O)C(=O)C5=C(C=CC=C5O4)O)C(=O)C6=C(O2)C=C7C=CC(OC7=C6)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1)C3=C4C(=C(C(=C3OC)O)O)C(=O)C5=C(C=CC=C5O4)O)C(=O)C6=C(O2)C=C7C=CC(OC7=C6)(C)C)C
Molecular Formula
C37H30O9
Molecular Formula
C37H30O9
Num Rotatable Bonds
4