ITCMDBv1
IngredientID 14468

Cimigenol 3-o-alpha-l-arabinopyranoside

C35H56O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14468
Core Entity Id
19247
Source Entity Count
1
Preferred Name
Cimigenol 3-o-alpha-l-arabinopyranoside
Name En
Pubchem Id
15541911
Smiles Canonical
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]3([H])[C@@]4(O[C@@]([H])([C@@]([H])(O4)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])([ H])[H])[C@]5([H])O[H])[C@@]56C([H])([H])[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]8([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H]
Molecular Formula
C35H56O9
Molecular Weight
620.8240
Inchikey
BTPYUWOBZFGKAI-BKJHYQRZSA-N
Inchi
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O
Cas Id
Ob Score
Mol Logp
3.1214
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3010
Polar Surface Area
138.0000
Molecular Volume
444.0000
Alogp
2.0000

Names

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

Name
Cimigenol 3-o-alpha-l-arabinopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimigenol 3-o-alpha-l-arabinopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cimigenol 3-O-alpha-L-arabinopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cimigenol 3-O-alpha-L-arabinopyranoside
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
(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
256925-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
256925-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4DC28J6R1K
Role
alias
Source
itcmdb_public
Preferred
No
Name
4DC28J6R1K
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimicifugoside M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimicifugoside M
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimiracemoside C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimiracemoside C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4DC28J6R1K
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4DC28J6R1K
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
cimigenol-3-O-alpha-L-arabinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
cimigenol-3-O-alpha-L-arabinoside
Role
alias
Source
itcmdb_public
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.

升麻Cimicifuga foetidaRhizoma Cimicifugae(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol256925-92-54DC28J6R1KCimicifugoside MCimiracemoside CUNII-4DC28J6R1Kalpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-ylcimigenol-3-O-alpha-L-arabinoside1.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.

Herb
HBIN020587
Tcmid
3659
Pub Chem
15541911
Tcmbank
TCMBANKIN030111
Etcm Ingredient
cimigenol 3-O-alpha-L-arabinopyranoside
Itcmdb Generated
ITX-INGREDIENT-338CBEE1888FITX-INGREDIENT-68600B956587

Attributes

Merged source attributes and domain-specific metadata.

Alog P
2
In Ch I
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
Mol Wt
620.8240000000003
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]3([H])[C@@]4(O[C@@]([H])([C@@]([H])(O4)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])([ H])[H])[C@]5([H])O[H])[C@@]56C([H])([H])[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]8([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H]
37 Flag
37
C Count
35
Mol Log P
3.121400000000003
N Count
0
O Count
9
P Count
0
S Count
0
In Ch Ikey
BTPYUWOBZFGKAI-BKJHYQRZSA-N
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/cimigenol 3-O-alpha-L-arabinopyranoside.mol2
Num Hdonors
5
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
5
Drug Likeness
0.301
Num Hacceptors
9
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O
Num H Acceptors
9
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O
Herb Alias Names
Cimiracemoside CCimicifugoside M256925-92-5cimigenol-3-O-alpha-L-arabinosideUNII-4DC28J6R1K4DC28J6R1KCimigenol 3-o-alpha-L-arabinoside(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triolalpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl
Molecular Weight
620.390
Molecular Volume
444
Molecular Weight
621
Molecular Formula
C35H56O9
Molecular Formula
C35H56O9
Molecular Formula
C35H56O9
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
138
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.301