ITCMDBv1
IngredientID 20260

Liangshanin b

C22H30O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20260
Core Entity Id
25699
Source Entity Count
1
Preferred Name
Liangshanin b
Name En
Pubchem Id
14193399
Smiles Canonical
CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C
Molecular Formula
C22H30O5
Molecular Weight
374.4770
Inchikey
LSUXOKVMORWDLT-KEXKRWMXSA-N
Inchi
InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C
Cas Id
Ob Score
Mol Logp
2.8458
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glaucocalyxin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glaucocalyxin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glaucocalyxin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liangshanin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liangshanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liangshanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
liangshanin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
兰萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
凉山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAN E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LIANG SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bluesepal Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Liangshan Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
14beta-acetoxy-7alpha-hydroxy-ent-kaur-16-ene-3,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
14beta-acetoxy-7alpha-hydroxy-ent-kaur-16-ene-3,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
80508-81-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
80508-81-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL563681
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL563681
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-6208
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-6208
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaucocalyxin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaucocalyxin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2113
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2113
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7alpha,14R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7alpha,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-26061
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-26061
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
glaucocalyxin b
Role
alias
Source
TCMBank
Preferred
No
Name
liangshanin b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Glaucocalyxin Bliangshanin c兰萼香茶菜凉山香茶菜LAN E XIANG CHA CAILIANG SHAN XIANG CHA CAIBluesepal Rabdosia*Liangshan Rabdosia((1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate14beta-acetoxy-7alpha-hydroxy-ent-kaur-16-ene-3,15-dione80508-81-2CHEMBL563681CS-6208HY-N2113Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7alpha,14R)-MS-26061[(1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027879HBIN033059HBIN033060
Npass
NPC12893NPC13949
Tcmid
12734127358515
Pub Chem
141933998515
Tcmbank
TCMBANKIN011464TCMBANKIN019590TCMBANKIN020712TCMBANKIN059001
Itcmdb Generated
ITX-INGREDIENT-4CDB3F37B3E0ITX-INGREDIENT-9706EC98F70EITX-INGREDIENT-F1E07339DD2E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1
Mol Wt
374.4770000000001
Smiles
CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C
Mol Log P
2.845800000000001
In Ch Ikey
LSUXOKVMORWDLT-KEXKRWMXSA-N
Tcm Name
兰萼香茶菜凉山香茶菜
Tcm Name2
LAN E XIANG CHA CAILIANG SHAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/08516.mol2/TCM_database/2007_3d_all/12740.mol2/TCM_database/2007_3d_all/12741.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Bluesepal Rabdosia*Liangshan Rabdosia
Drug Likeness
0.564
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C
Canonical Smiles
CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C
Herb Alias Names
80508-81-2[(1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate14beta-acetoxy-7alpha-hydroxy-ent-kaur-16-ene-3,15-dione((1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetateHY-N2113CHEMBL563681Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7alpha,14R)-CS-6208MS-26061
Molecular Weight
374.5 g/mol
Molecular Formula
C22H30O5
Molecular Formula
C22H30O5
Num Rotatable Bonds
1