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
- 36894
- Core Entity Id
- 44206
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin g
- Name En
- Pubchem Id
- 137705603
- Smiles Canonical
- CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
- Molecular Formula
- C22H30O8
- Molecular Weight
- 422.4740
- Inchikey
- WXIZMFKMNALSKU-BWCLEITDSA-N
- Inchi
- InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.0812
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xerophilusin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
xerophilusin g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-Deoxyxerophilusin VI
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Deoxyxerophilusin VI
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-Acetylxerophilusin III
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Acetylxerophilusin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Deoxyxerophilusin VII
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Deoxyxerophilusin VII
Role
alias
Source
itcmdb_public
Preferred
No
Name
304642-94-2
Role
alias
Source
HERB_v2
Preferred
No
Name
304642-94-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961589
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961589
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 91895323
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 91895323
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016346
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016346
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68739
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68739
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1062
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1062
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-Deoxyxerophilusin VI19-Acetylxerophilusin III3-Deoxyxerophilusin VII304642-94-2AKOS032961589CID 91895323CS-0016346DA-68739HY-N1062[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048489
Tcmid
22776
Pub Chem
13770560391895323
Tcmbank
TCMBANKIN032656
Etcm Ingredient
Xerophilusin G
Itcmdb Generated
ITX-INGREDIENT-C5D2A5131925
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22+/m0/s1
Mol Wt
422.4740000000002
Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
Mol Log P
-0.08119999999999994
In Ch Ikey
WXIZMFKMNALSKU-BWCLEITDSA-N
Num Hdonors
4
Drug Likeness
0.359
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
Canonical Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
Herb Alias Names
304642-94-2[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetateCID 9189532311-Deoxyxerophilusin VI19-Acetylxerophilusin III3-Deoxyxerophilusin VIIHY-N1062AKOS032961589DA-68739CS-0016346
Molecular Weight
422.190
Molecular Weight
422.5 g/mol
Molecular Formula
C22H30O8
Molecular Formula
C22H30O8
Molecular Formula
C22H30O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.325
Quantitative Estimate Of Drug Likeness（Qed）
0.359