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
- 20087
- Core Entity Id
- 25506
- Source Entity Count
- 1
- Preferred Name
- Gerontoxanthone e
- Name En
- Pubchem Id
- 132491759
- Smiles Canonical
- CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C
- Molecular Formula
- C26H30O6
- Molecular Weight
- 438.5200
- Inchikey
- ZIFURRONLKVBFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H30O6/c1-13(2)9-10-15-11-16-21(27)19-17(32-23(16)25(30-8)22(15)28-6)12-18-20(24(19)29-7)26(4,5)14(3)31-18/h9,11-12,14H,10H2,1-8H3
- Isomeric Smiles
- CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5392
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gerontoxanthone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gerontoxanthone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gerontoxanthone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gerontoxanthone e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027598
Tcmid
8355
Pub Chem
132491759
Tcmbank
TCMBANKIN037216
Etcm Ingredient
Gerontoxanthone E
Itcmdb Generated
ITX-INGREDIENT-C62A8B8BD593
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O6/c1-13(2)9-10-15-11-16-21(27)19-17(32-23(16)25(30-8)22(15)28-6)12-18-20(24(19)29-7)26(4,5)14(3)31-18/h9,11-12,14H,10H2,1-8H3
Mol Wt
438.5200000000002
Smiles
CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C
Mol Log P
5.539200000000006
In Ch Ikey
ZIFURRONLKVBFN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/08356.mol2
Reference
5074
Num Hdonors
0
Drug Likeness
0.385
Num Hacceptors
6
Isomeric Smiles
CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C
Canonical Smiles
CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C
Molecular Weight
410.170
Molecular Weight
438.5 g/mol
Molecular Formula
C24H26O6
Molecular Formula
C26H30O6
Molecular Formula
C26H30O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.470