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
- 36889
- Core Entity Id
- 44201
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin c
- Name En
- Pubchem Id
- 9975895
- Smiles Canonical
- CC1(CCCC23C1C(C4(C56C2C(CC(C5OC3O4)C(=C)C6=O)O)O)O)C
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- GSRZMSWBSLHHAD-JXLQEGGWSA-N
- Inchi
- InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,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]2[C@H](C[C@H]([C@@H]5OC3O4)C(=C)C6=O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7396
- 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 C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xerophilusin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
xerophilusin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,3S,5S,8R,9S,13S,14S,15R)-3,13,14-Trihydroxy-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
(1R,2S,3S,5S,8R,9S,13S,14S,15R)-3,13,14-Trihydroxy-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
Macrocalin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
macrocalin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,5S,8R,9S,11S,14S,15R)-3,13,14-Trihydroxy-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
93781-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-15-one, 7,20:14,20-diepoxy-6,7,11-trihydroxy-, (6beta,7alpha,11beta,14S,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,3S,5S,8R,9S,13S,14S,15R)-3,13,14-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-oneMacrocalin b(2S,3S,5S,8R,9S,11S,14S,15R)-3,13,14-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one93781-75-0Kaur-16-en-15-one, 7,20:14,20-diepoxy-6,7,11-trihydroxy-, (6beta,7alpha,11beta,14S,20S)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048485HBIN034110
Tcmid
2277213297
Pub Chem
997589512508092278888
Tcmbank
TCMBANKIN041203TCMBANKIN047158
Etcm Ingredient
Xerophilusin C
Itcmdb Generated
ITX-INGREDIENT-50988166F83D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16?,18+,19-,20+/m0/s1
Mol Wt
362.4220000000001
Smiles
CC1(CCCC23C1C(C4(C56C2C(CC(C5OC3O4)C(=C)C6=O)O)O)O)C
Mol Log P
0.7395999999999996
In Ch Ikey
GSRZMSWBSLHHAD-JXLQEGGWSA-N
Mol2 Path
/TCM_database/2007_3d_all/22788.mol2
Reference
4067
Num Hdonors
3
Drug Likeness
0.55
Num Hacceptors
6
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2[C@H](C[C@H]([C@@H]5OC3O4)C(=C)C6=O)O)O)O)C
Canonical Smiles
CC1(CCCC23C1C(C4(C56C2C(CC(C5OC3O4)C(=C)C6=O)O)O)O)C
Herb Alias Names
(1R,2S,3S,5S,8R,9S,13S,14S,15R)-3,13,14-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Molecular Weight
364.190
Molecular Weight
362.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.589