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
- 36897
- Core Entity Id
- 44209
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin j
- Name En
- Pubchem Id
- 636910
- Smiles Canonical
- CC(=O)OC1CCC(C2C13C4CCC5C(C4(C(=O)C5=C)C(C2O)(OC3O)O)O)(C)C
- Molecular Formula
- C22H30O8
- Molecular Weight
- 422.4740
- Inchikey
- WASCTSNYBVCLTC-FTBLTNGBSA-N
- Inchi
- InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@]([C@H]2O)(O[C@H]3O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2648
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xerophilusin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xerophilusin j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
382594-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
382594-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1802178
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1802178
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate382594-64-1CHEMBL1802178[(1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048492
Npass
NPC318337
Tcmid
22778
Pub Chem
63691070698015
Tcmbank
TCMBANKIN046978
Etcm Ingredient
Xerophilusin J
Itcmdb Generated
ITX-INGREDIENT-70C1E4DCA463
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22+/m0/s1
Mol Wt
422.4740000000002
Smiles
CC(=O)OC1CCC(C2C13C4CCC5C(C4(C(=O)C5=C)C(C2O)(OC3O)O)O)(C)C
Mol Log P
0.2647999999999999
In Ch Ikey
WASCTSNYBVCLTC-FTBLTNGBSA-N
Mol2 Path
/TCM_database/2007_3d_all/22794.mol2
Reference
4067, 5182
Num Hdonors
4
Drug Likeness
0.349
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@]([C@H]2O)(O[C@H]3O)O)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13C4CCC5C(C4(C(=O)C5=C)C(C2O)(OC3O)O)O)(C)C
Herb Alias Names
((1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate[(1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetateCHEMBL1802178382594-64-1
Molecular Weight
422.190
Molecular Weight
422.5 g/mol
Molecular Formula
C22H30O8
Molecular Formula
C22H30O8
Molecular Formula
C22H30O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.490
Quantitative Estimate Of Drug Likeness（Qed）
0.349