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
- 36892
- Core Entity Id
- 44204
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin e
- Name En
- Pubchem Id
- 23626808
- Smiles Canonical
- CC1(CCCC2(C1C(=O)C(C34C2C(CC(C3O)C(=C)C4=O)O)O)C=O)C
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- CRZJSWRUECBJFZ-KLWBOKAJSA-N
- Inchi
- InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-11,13-14,16-17,22,25-26H,1,4-7H2,2-3H3/t10-,11-,13-,14+,16+,17-,19+,20-/m0/s1
- Isomeric Smiles
- CC1(CCC[C@@]2([C@@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)C=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4248
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xerophilusin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xerophilusin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
旱生香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN SHENG XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dry-living Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.01,10.04,9)hexadecane-9-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.01,10.04,9)hexadecane-9-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL251919
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL251919
Role
alias
Source
itcmdb_public
Preferred
No
Name
XEROPHILUSINE I
Role
alias
Source
HERB_v2
Preferred
No
Name
XEROPHILUSINE I
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
旱生香茶菜HAN SHENG XIANG CHA CAIDry-living Rabdosia(1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.01,10.04,9)hexadecane-9-carbaldehydeCHEMBL251919XEROPHILUSINE I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048487
Npass
NPC60947
Tcmid
22774
Pub Chem
23626808
Tcmbank
TCMBANKIN043190
Etcm Ingredient
Xerophilusin E
Itcmdb Generated
ITX-INGREDIENT-43673A5E6257
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-11,13-14,16-17,22,25-26H,1,4-7H2,2-3H3/t10-,11-,13-,14+,16+,17-,19+,20-/m0/s1
Mol Wt
362.4220000000001
Mol Log P
0.4248000000000002
In Ch Ikey
CRZJSWRUECBJFZ-KLWBOKAJSA-N
Tcm Name
旱生香茶菜
Tcm Name2
HAN SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/22790.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Dry-living Rabdosia
Drug Likeness
0.461
Num Hacceptors
6
Isomeric Smiles
CC1(CCC[C@@]2([C@@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)C=O)C
Canonical Smiles
CC1(CCCC2(C1C(=O)C(C34C2C(CC(C3O)C(=C)C4=O)O)O)C=O)C
Herb Alias Names
XEROPHILUSINE I(1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.01,10.04,9)hexadecane-9-carbaldehyde(1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehydeCHEMBL251919
Molecular Weight
362.170
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.354