ITCMDBv1
IngredientID 1234

27-deoxyactein

C37H56O10

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Reference: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1234
Core Entity Id
4565
Source Entity Count
1
Preferred Name
27-deoxyactein
Name En
Pubchem Id
10974362
Smiles Canonical
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([C@@]([H])(O4)[C@]4(C([H])([H])[H]) C([H])([H])O3)O5)[C@@]5([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7([H])C([H])([H])C8([H])[H])[C@@]8([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]9([H])O[H])[C@]([H])(O[ H])[C@@]9([H])O[H]
Molecular Formula
C37H56O10
Molecular Weight
660.8450
Inchikey
GCMGJWLOGKSUGX-RBKCHLQLSA-N
Inchi
InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,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)(CO2)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
264624-38-6
Ob Score
20.1700
Mol Logp
3.7102
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2340
Polar Surface Area
136.0000
Molecular Volume
462.0000
Alogp
2.0000

Names

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

Name
26-Deoxyactein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
26-Deoxyactein_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
26-Deoxyactein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
26-Deoxyactein_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
26-deoxyactein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-deoxyactein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
26-deoxyactein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26-deoxyactein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
26-deoxyactein_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
26-deoxyactein_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-deoxyactein_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27-deoxyactein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
27-deoxyactein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
27-deoxyactein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
27-deoxyactein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cimicifuga foetida
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma Cimicifugae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
26-Deoxyactein
Role
alias
Source
itcmdb_public
Preferred
No
Name
26-Deoxyactein
Role
alias
Source
HERB_v2
Preferred
No
Name
264624-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
264624-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
27-Deoxyactein
Role
alias
Source
itcmdb_public
Preferred
No
Name
27-Deoxyactein
Role
alias
Source
HERB_v2
Preferred
No
Name
2D5AUV13AX
Role
alias
Source
HERB_v2
Preferred
No
Name
2D5AUV13AX
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20181062
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20181062
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyactein\, 27
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyactein\, 27
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2D5AUV13AX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2D5AUV13AX
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-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
[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-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
Name
beta-d-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-d-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

26-Deoxyactein26-Deoxyactein_Qt升麻Cimicifuga foetidaRhizoma Cimicifugae264624-38-62D5AUV13AXDTXSID20181062Deoxyactein\, 27UNII-2D5AUV13AX[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-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] acetatebeta-d-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-yl1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
264624-38-6
Herb
HBIN004871HBIN004872HBIN005002
Npass
NPC278651NPC46221
Tcmid
5149
Tcmsp
MOL012015MOL012016
Sym Map
SMIT12832SMIT12833
Pub Chem
10974362
Tcmbank
TCMBANKIN004887TCMBANKIN012359TCMBANKIN041700TCMBANKIN060411
Etcm Ingredient
26-deoxyactein27-deoxyactein
Itcmdb Generated
ITX-INGREDIENT-232A911894D1ITX-INGREDIENT-735DCBE1A039ITX-INGREDIENT-84BE280A91D2ITX-INGREDIENT-92B45C9C13A7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
Mol Wt
660.8450000000005
Cas Id
264624-38-6
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([C@@]([H])(O4)[C@]4(C([H])([H])[H]) C([H])([H])O3)O5)[C@@]5([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7([H])C([H])([H])C8([H])[H])[C@@]8([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]9([H])O[H])[C@]([H])(O[ H])[C@@]9([H])O[H]CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])[C@@]4([C@@]5(C4([H])[H])[C@]([H])([C@](C([H])([H])[H])(C([H])([H])[C@]([H])(O[C@]6([C@@]([H])(O7)[C@]7 (C([H])([H])[H])C([H])([H])O6)C([H])([H])[C@@]8([H])C([H])([H])[H])[C@]89[H])[C@]9(C([H])([H])[H])[C@]([H])(OC(C([H])([H])[H])=O)C5([H])[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])OC([H])([H])[C@@ ]1([H])O[H]
37 Flag
37
C Count
37
Mol Log P
3.710200000000003
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GCMGJWLOGKSUGX-RBKCHLQLSA-N
Ob Score
20.1720.170190527.90427.90422727.90422724
Suppress
0
Tcm Name
升麻
Tcm Name2
Cimicifuga foetida
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/升麻/Cimicifuga foetida/structure/26-deoxyactein.mol2/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/升麻/Cimicifuga foetida/structure/27-deoxyactein.mol2
Reference
4158
Num Hdonors
3
Tcm Name En
Rhizoma Cimicifugae
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
3
Drug Likeness
0.234
Num Hacceptors
10
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)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
528.8660.93
Num H Acceptors
10
Canonical Smiles
CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
Herb Alias Names
27-Deoxyactein264624-38-626-deoxy-acteinUNII-2D5AUV13AX2D5AUV13AXDTXSID20181062[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-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] acetatebeta-d-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-ylDeoxyactein\, 27
Molecular Weight
660.390
Molecular Volume
462471
Molecular Weight
660.8 g/mol660.83661
Molecular Formula
C37H56O10
Molecular Formula
C37H56O10
Molecular Formula
C37H56O10
Num Rotatable Bonds
3
Num Rotatable Bonds
4
Molecular Polar Surface Area
136
Fda Maximum Daily Dose (Fdamdd)
0.9180.949
Quantitative Estimate Of Drug Likeness（Qed）
0.234