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
- 36888
- Core Entity Id
- 44200
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin b
- Name En
- Pubchem Id
- 44445767
- Smiles Canonical
- CC1(CCCC23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- ZKUQCTVJZQFAKY-KZAJDCQMSA-N
- Inchi
- InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1
- Isomeric Smiles
- CC1(CCC[C@]23[C@@H]1[C@@H]([C@]4([C@]56[C@H]2CC[C@H]([C@H]5O[C@H]3O4)C(=C)C6=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7688
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xerophilusin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xerophilusin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
167894-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
167894-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL400341
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL400341
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68738
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68738
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one167894-15-7CHEMBL400341DA-68738
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048484
Npass
NPC327331
Tcmid
22771
Pub Chem
4444576770697982
Tcmbank
TCMBANKIN046609
Etcm Ingredient
Xerophilusin B
Itcmdb Generated
ITX-INGREDIENT-906B512F6478
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1
Mol Wt
346.4230000000001
Smiles
CC1(CCCC23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)C
Mol Log P
1.7688
In Ch Ikey
ZKUQCTVJZQFAKY-KZAJDCQMSA-N
Mol2 Path
/TCM_database/2007_3d_all/22787.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.654
Num Hacceptors
5
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]4([C@]56[C@H]2CC[C@H]([C@H]5O[C@H]3O4)C(=C)C6=O)O)O)C
Canonical Smiles
CC1(CCCC23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)C
Herb Alias Names
167894-15-7CHEMBL400341DA-68738(1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.788
Quantitative Estimate Of Drug Likeness（Qed）
0.654