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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36887
- Core Entity Id
- 44198
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin a
- Name En
- Pubchem Id
- 44445773
- Smiles Canonical
- CC(=O)OC1CC2C3C4(C1C56CCCC(C5C(C4(OC6O3)O)O)(C)C)C(=O)C2=C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- AFBNZCDGSSSCST-LKXIHEMSSA-N
- Inchi
- InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17+,18-,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]6O3)O)O)(C)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.3104
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xerophilusin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xerophilusin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
272459-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
272459-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404203
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404203
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59184
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59184
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
272459-37-7CHEMBL404203DA-59184[(1S,2S,3S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048483
Npass
NPC78836
Tcmid
22770
Pub Chem
44445773
Tcmbank
TCMBANKIN049258
Etcm Ingredient
Xerophilusin A
Itcmdb Generated
ITX-INGREDIENT-5855A43302B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17+,18-,20+,21-,22-/m0/s1
Mol Wt
404.4590000000002
Smiles
CC(=O)OC1CC2C3C4(C1C56CCCC(C5C(C4(OC6O3)O)O)(C)C)C(=O)C2=C
Mol Log P
1.3104
In Ch Ikey
AFBNZCDGSSSCST-LKXIHEMSSA-N
Mol2 Path
/TCM_database/2007_3d_all/22786.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.502
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]6O3)O)O)(C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2C3C4(C1C56CCCC(C5C(C4(OC6O3)O)O)(C)C)C(=O)C2=C
Herb Alias Names
272459-37-7[(1S,2S,3S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate((1S,2S,3S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo(9.8.0.01,15.02,8.05,9.08,13)nonadecan-3-yl) acetateCHEMBL404203DA-59184
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.142
Quantitative Estimate Of Drug Likeness（Qed）
0.502