ITCMDBv1
IngredientID 542

23-epi-26-deoxyactein

C37H56O10

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
542
Core Entity Id
3796
Source Entity Count
1
Preferred Name
23-epi-26-deoxyactein
Name En
Pubchem Id
101182169
Smiles Canonical
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
Molecular Formula
C37H56O10
Molecular Weight
660.8450
Inchikey
GCMGJWLOGKSUGX-WUHYQCRDSA-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
Ob Score
8.3190
Mol Logp
3.7102
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2340
Polar Surface Area
110.0000
Molecular Volume
429.0000
Alogp
3.0000

Names

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

Name
23-Epi-26-Deoxyactein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
23-Epi-26-Deoxyactein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
23-epi-26-deoxyactein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23-epi-26-deoxyactein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
23-epi-26-deoxyactein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
23-epi-26-deoxyactein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,2a'R,4'S,5R,6a'R,7a'R,9'R,9a'R,9b'R,10'R,13a'S,14a'S,14b'S)-3',3',5,9a',10',14a'-Hexamethyl-4'-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)octadecahydro-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,12'-cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-9'-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,2a'R,4'S,5R,6a'R,7a'R,9'R,9a'R,9b'R,10'R,13a'S,14a'S,14b'S)-3',3',5,9a',10',14a'-Hexamethyl-4'-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)octadecahydro-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,12'-cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-9'-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
23-epi-26-Deoxyactein (constituent of Black cohosh) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
23-epi-26-Deoxyactein (constituent of Black cohosh) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
23-epi-26-deoxy-actein
Role
alias
Source
itcmdb_public
Preferred
No
Name
23-epi-26-deoxy-actein
Role
alias
Source
HERB_v2
Preferred
No
Name
2A97XP2V7I
Role
alias
Source
HERB_v2
Preferred
No
Name
2A97XP2V7I
Role
alias
Source
itcmdb_public
Preferred
No
Name
501938-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
501938-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0033388
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0033388
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2A97XP2V7I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2A97XP2V7I
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,1'R,3'R,4R,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,4R,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
HERB_v2
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

Aliases

Additional names normalized into the restored final schema.

(1R,2R,2a'R,4'S,5R,6a'R,7a'R,9'R,9a'R,9b'R,10'R,13a'S,14a'S,14b'S)-3',3',5,9a',10',14a'-Hexamethyl-4'-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)octadecahydro-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,12'-cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-9'-yl acetate23-epi-26-Deoxyactein (constituent of Black cohosh) [DSC]23-epi-26-deoxy-actein2A97XP2V7I501938-01-8DTXSID0033388UNII-2A97XP2V7I[(1R,1'R,3'R,4R,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-yl

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004083
Npass
NPC191758
Tcmsp
MOL011990
Sym Map
SMIT12810
Pub Chem
10118216921668683
Tcmbank
TCMBANKIN047186
Etcm Ingredient
23-epi-26-deoxyactein
Itcmdb Generated
ITX-INGREDIENT-A5206D8ADB26

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
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
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
37 Flag
37
C Count
35
Mol Log P
3.710200000000003
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GCMGJWLOGKSUGX-WUHYQCRDSA-N
Ob Score
8.3198.3194388.3194382
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/升麻/Cimicifuga foetida/structure/23-epi-26-deoxyactein.mol2
Num Hdonors
3
Num H Donors
3
Drug Likeness
0.234
Num Hacceptors
10
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
602.89
Num H Acceptors
8
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
501938-01-823-epi-26-deoxy-acteinUNII-2A97XP2V7I2A97XP2V7I[(1R,1'R,3'R,4R,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] acetateDTXSID003338823-epi-26-Deoxyactein (constituent of Black cohosh) [DSC]beta-D-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26: 24,25-triepoxy-9,19-cyclolanostan-3-yl(1R,2R,2a'R,4'S,5R,6a'R,7a'R,9'R,9a'R,9b'R,10'R,13a'S,14a'S,14b'S)-3',3',5,9a',10',14a'-Hexamethyl-4'-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)octadecahydro-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,12'-cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-9'-yl acetate
Molecular Weight
660.390
Molecular Volume
429
Molecular Weight
660.8 g/mol
Molecular Formula
C37H56O10
Molecular Formula
C37H56O10
Molecular Formula
C37H56O10
Num Rotatable Bonds
3
Num Rotatable Bonds
2
Molecular Polar Surface Area
110
Fda Maximum Daily Dose (Fdamdd)
0.594
Quantitative Estimate Of Drug Likeness（Qed）
0.234