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
- 24233
- Core Entity Id
- 30122
- Source Entity Count
- 1
- Preferred Name
- Lasiokaurinol
- Name En
- Pubchem Id
- 102090489
- Smiles Canonical
- CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5O)O)(C)C
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.4910
- Inchikey
- BSANMXUGYAXKKD-WFAOESQHSA-N
- Inchi
- InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7382
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lasiokaurinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lasiokaurinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lasiokaurinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
52718-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
52718-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL551554
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL551554
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid52718-05-5CHEMBL551554
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032701
Npass
NPC286167
Tcmid
12535
Pub Chem
10209048945272267
Tcmbank
TCMBANKIN046624
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
Mol Wt
408.4910000000002
Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5O)O)(C)C
Mol Log P
0.7381999999999997
In Ch Ikey
BSANMXUGYAXKKD-WFAOESQHSA-N
Mol2 Path
/TCM_database/2007_3d_all/12540.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.373
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5O)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5O)O)(C)C
Herb Alias Names
((1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1,.0,.0,]octadecan-15-yl acetic acid[(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetateCHEMBL55155452718-05-5
Molecular Weight
408.5 g/mol
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Num Rotatable Bonds
1