ITCMDBv1
IngredientID 9607

Actein

C37H56O11

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9607
Core Entity Id
13845
Source Entity Count
1
Preferred Name
Actein
Name En
Pubchem Id
10032468
Smiles Canonical
CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
Molecular Formula
C37H56O11
Molecular Weight
676.8440
Inchikey
NEWMWGLPJQHSSQ-PSDKAYTQSA-N
Inchi
InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
Cas Id
18642-44-9
Ob Score
15.9459
Mol Logp
3.0286
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.1980
Polar Surface Area
157.0000
Molecular Volume
474.0000
Alogp
2.0000

Names

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

Name
Actein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Actein_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Actein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Actein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Actein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Actein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Actein_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Actein_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Actein_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
actein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
actein_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
总状升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZONG ZHUANG SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Bugbane*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18642-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
18642-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
26S-ACTEIN
Role
alias
Source
HERB_v2
Preferred
No
Name
26S-ACTEIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACTEIN, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACTEIN, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70241
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70241
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7033153
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7033153
Role
alias
Source
itcmdb_public
Preferred
No
Name
I14QO4LW9V
Role
alias
Source
HERB_v2
Preferred
No
Name
I14QO4LW9V
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shengmating
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shengmating
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I14QO4LW9V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I14QO4LW9V
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Actein_Qt总状升麻ZONG ZHUANG SHENG MARacemose Bugbane*18642-44-926S-ACTEINACTEIN, (-)-CHEBI:70241DTXSID7033153I14QO4LW9VShengmatingUNII-I14QO4LW9V[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
18642-44-9
Herb
HBIN014626HBIN014627
Tcmid
579
Tcmsp
MOL012043MOL012044
Sym Map
SMIT12857SMIT12858
Pub Chem
1003246812931690913468842913770596214615776415558324215947922476441973440804
Tcmbank
TCMBANKIN009894TCMBANKIN049919
Etcm Ingredient
actein
Itcmdb Generated
ITX-INGREDIENT-E7645B7ABF68

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
Mol Wt
676.8440000000005
Cas Id
18642-44-9
37 Flag
37
C Count
37
Mol Log P
3.028600000000002
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NEWMWGLPJQHSSQ-PSDKAYTQSA-N
Ob Score
15.94593515.9459353915.94650.81850.81828450.81828447
Suppress
0
Tcm Name
总状升麻
Tcm Name2
ZONG ZHUANG SHENG MA
Mol2 Path
/TCM_database/2007_3d_all/00579.mol2
Reference
4158
Num Hdonors
4
Tcm Name En
Racemose Bugbane*
Num H Donors
4
Drug Likeness
0.198
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
Molecule Weight
544.8676.93
Num H Acceptors
11
Canonical Smiles
CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
Herb Alias Names
18642-44-9ShengmatingUNII-I14QO4LW9VI14QO4LW9V26S-ACTEINACTEIN, (-)-DTXSID7033153CHEBI:70241[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Molecular Weight
676.380
Molecular Volume
474
Molecular Weight
676.83677
Molecular Formula
C37H56O11
Molecular Formula
C37H56O11
Molecular Formula
C37H56O11
Num Rotatable Bonds
3
Num Rotatable Bonds
4
Molecular Polar Surface Area
157
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.198