ITCMDBv1
IngredientID 24231

Lasiokaurin

C22H30O7

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24231
Core Entity Id
30119
Source Entity Count
1
Preferred Name
Lasiokaurin
Name En
Pubchem Id
101306857
Smiles Canonical
C1([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23[C@]([H])([C@]([H])(O[H])[C@@](O[H])(OC2([H])[H])[C@@]4([C@]([H])(O[H])[C@](C(=C([H])[H])C4=O)([H])C([H])([H])C5([H])[H])[C@]35[H])C1(C([H] )([H])[H])C([H])([H])[H]
Molecular Formula
C22H30O7
Molecular Weight
406.4750
Inchikey
DJQLJZNVICMJRV-UHFFFAOYSA-N
Inchi
InChI=1S/C22H30O7/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/h12-15,17-18,25-27H,1,5-9H2,2-4H3
Isomeric Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5=O)O)(C)C
Cas Id
28957-08-6
Ob Score
Mol Logp
0.9464
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.4390
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Lasiokaurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lasiokaurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lasiokaurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lasiokaurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
皱叶香茶菜;毛叶香茶菜;绵毛果香茶菜;西安麦香茶菜;显脉香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHOU YE XIANG CHA CAI;MAO YE XIANG CHA CAI;MIAN MAO GUO XIANG CHA CAI;XIAN MAI XIANG CHA CAI;XIAN MAI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rugose Rabdosia*;Japanese Rabdosia ;Woollyfruit Rabdosia*;Veined Rabdosia;Veined Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9,10,18-Trihydroxy-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
(9,10,18-Trihydroxy-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
Name
28957-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
28957-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949133
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949133
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64872
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64872
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30951576
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30951576
Role
alias
Source
HERB_v2
Preferred
No
Name
Lasindin
Role
alias
Source
TCMBank
Preferred
No
Name
Lasiodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lasiodin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC250683
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC250683
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,5S,8R,10S,11R,15S)-9,10,18-Trihydroxy-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
Name
[(1S,2S,5S,8R,10S,11R,15S)-9,10,18-Trihydroxy-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
lasiokaurin(lasiodin)
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

皱叶香茶菜;毛叶香茶菜;绵毛果香茶菜;西安麦香茶菜;显脉香茶菜ZHOU YE XIANG CHA CAI;MAO YE XIANG CHA CAI;MIAN MAO GUO XIANG CHA CAI;XIAN MAI XIANG CHA CAI;XIAN MAI XIANG CHA CAIRugose Rabdosia*;Japanese Rabdosia ;Woollyfruit Rabdosia*;Veined Rabdosia;Veined Rabdosia(9,10,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate28957-08-6AKOS032949133DA-64872DTXSID30951576LasindinLasiodinNSC250683[(1S,2S,5S,8R,10S,11R,15S)-9,10,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetatelasiokaurin(lasiodin)

Cross References

Trusted external identifiers retained for this final record.

Cas
28957-08-6
Herb
HBIN032698
Tcmid
125321253434914
Tcm Id
230362303723038230393061
Pub Chem
101306857429192
Tcmbank
TCMBANKIN053301TCMBANKIN059025
Etcm Ingredient
Lasiokaurin
Itcmdb Generated
ITX-INGREDIENT-4A4DDBE661DFITX-INGREDIENT-E43DEE91097F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H30O7/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/h12-15,17-18,25-27H,1,5-9H2,2-4H3
Mol Wt
406.4750000000002
Cas Id
28957-08-6
Smiles
C1([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23[C@]([H])([C@]([H])(O[H])[C@@](O[H])(OC2([H])[H])[C@@]4([C@]([H])(O[H])[C@](C(=C([H])[H])C4=O)([H])C([H])([H])C5([H])[H])[C@]35[H])C1(C([H] )([H])[H])C([H])([H])[H]CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5=O)O)(C)C
Mol Log P
0.9463999999999997
In Ch Ikey
DJQLJZNVICMJRV-UHFFFAOYSA-N
Tcm Name
皱叶香茶菜;毛叶香茶菜;绵毛果香茶菜;西安麦香茶菜;显脉香茶菜
Tcm Name2
ZHOU YE XIANG CHA CAI;MAO YE XIANG CHA CAI;MIAN MAO GUO XIANG CHA CAI;XIAN MAI XIANG CHA CAI;XIAN MAI XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/4825.mol2
Reference
4, 504, 661, 5348
Num Hdonors
3
Tcm Name En
Rugose Rabdosia*;Japanese Rabdosia ;Woollyfruit Rabdosia*;Veined Rabdosia;Veined Rabdosia
Drug Likeness
0.439
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5=O)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5=O)O)(C)C
Herb Alias Names
28957-08-6Lasiodin(9,10,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate[(1S,2S,5S,8R,10S,11R,15S)-9,10,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetateDTXSID30951576NSC250683AKOS032949133NSC-250683DA-64872
Molecular Weight
406.200
Molecular Weight
406.47
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.245
Quantitative Estimate Of Drug Likeness（Qed）
0.439