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
- 36890
- Core Entity Id
- 44202
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin d
- Name En
- Pubchem Id
- 44445775
- Smiles Canonical
- CC12CCCC34C1C(C(C56C3CCC(C5O)C(=C)C6=O)(OC4OC2)O)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- AEKXPCBWZDPSDU-ODPFNFGWSA-N
- Inchi
- InChI=1S/C20H26O6/c1-9-10-4-5-11-18-7-3-6-17(2)8-25-16(18)26-20(24,15(23)12(17)18)19(11,13(9)21)14(10)22/h10-12,14-16,22-24H,1,3-8H2,2H3/t10-,11-,12+,14+,15-,16-,17-,18+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@]34[C@@H]1[C@@H]([C@@]([C@]56[C@H]3CC[C@H]([C@H]5O)C(=C)C6=O)(O[C@@H]4OC2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7412
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xerophilusin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xerophilusin d
Role
preferred
Source
HERB_v2
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
(1R,5R,8S,10R,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo(8.7.2.111,14.01,8.05,18.011,17)icosan-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R,8S,10R,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo(8.7.2.111,14.01,8.05,18.011,17)icosan-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
343951-61-1
Role
alias
Source
HERB_v2
Preferred
No
Name
343951-61-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL252120
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL252120
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
旱生香茶菜HAN SHENG XIANG CHA CAIDry-living Rabdosia(1R,5R,8S,10R,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo(8.7.2.111,14.01,8.05,18.011,17)icosan-12-one343951-61-1CHEMBL252120
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048486
Npass
NPC145625
Tcmid
22773
Pub Chem
44445775
Tcmbank
TCMBANKIN046848
Etcm Ingredient
Xerophilusin D
Itcmdb Generated
ITX-INGREDIENT-4925913B6AA2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-9-10-4-5-11-18-7-3-6-17(2)8-25-16(18)26-20(24,15(23)12(17)18)19(11,13(9)21)14(10)22/h10-12,14-16,22-24H,1,3-8H2,2H3/t10-,11-,12+,14+,15-,16-,17-,18+,19-,20-/m0/s1
Mol Wt
362.4220000000001
Mol Log P
0.7411999999999999
In Ch Ikey
AEKXPCBWZDPSDU-ODPFNFGWSA-N
Tcm Name
旱生香茶菜
Tcm Name2
HAN SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/22789.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Dry-living Rabdosia
Drug Likeness
0.55
Num Hacceptors
6
Isomeric Smiles
C[C@@]12CCC[C@]34[C@@H]1[C@@H]([C@@]([C@]56[C@H]3CC[C@H]([C@H]5O)C(=C)C6=O)(O[C@@H]4OC2)O)O
Canonical Smiles
CC12CCCC34C1C(C(C56C3CCC(C5O)C(=C)C6=O)(OC4OC2)O)O
Herb Alias Names
(1R,5R,8S,10R,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo(8.7.2.111,14.01,8.05,18.011,17)icosan-12-one(1R,5R,8S,10R,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-oneCHEMBL252120343951-61-1
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.772
Quantitative Estimate Of Drug Likeness（Qed）
0.550