ITCMDBv1
IngredientID 14461

Cimigenol

C30H48O5

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 5Ingredient: 1Links: 5
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14461
Core Entity Id
19239
Source Entity Count
1
Preferred Name
Cimigenol
Name En
Pubchem Id
134688430
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@](C(C([H])([H])[H])(O[H])C([H])([H])[H])([H])C4([H])[H])C([H])([H])[C@]3(C([H]) ([H])[H])[H])[C@@]5(O[H])[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[H]
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
CNBHUROFMYCHGI-IEUUZZHOSA-N
Inchi
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/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)O2)C(C)(C)O
Cas Id
3779-59-7
Ob Score
37.1869
Mol Logp
4.6581
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5000
Polar Surface Area
70.0000
Molecular Volume
374.0000
Alogp
4.0000

Names

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

Name
Cimigenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cimigenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cimigenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cimigenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cimigenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cimigenol
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
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-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]tetracosane-2,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-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]tetracosane-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,15alpha,16alpha,23R,24S)-16,23:16,24-Diepoxy-9,19-cyclolanostane-3,15,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,15alpha,16alpha,23R,24S)-16,23:16,24-Diepoxy-9,19-cyclolanostane-3,15,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
11-(2-Hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-2,13-diol
Role
alias
Source
TCMBank
Preferred
No
Name
11-(2-Hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-2,13-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3779-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3779-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3779-59-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
3779-59-7
Role
alias
Source
TCMBank
Preferred
No
Name
9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3beta,15alpha,16alpha,23R,24S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3beta,15alpha,16alpha,23R,24S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:37777
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:37777
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimigenol [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimigenol [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70634573
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID70634573
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12536213
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL12536213
Role
alias
Source
TCMBank
Preferred
No
Name
SN559V4Y83
Role
alias
Source
HERB_v2
Preferred
No
Name
SN559V4Y83
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SN559V4Y83
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SN559V4Y83
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.

升麻Cimicifuga foetidaRhizoma Cimicifugae(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-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]tetracosane-2,9-diol(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol(3beta,15alpha,16alpha,23R,24S)-16,23:16,24-Diepoxy-9,19-cyclolanostane-3,15,25-triol11-(2-Hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-2,13-diol3779-59-79,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3beta,15alpha,16alpha,23R,24S)-CHEBI:37777Cimigenol [MI]DTXSID70634573SCHEMBL12536213SN559V4Y83UNII-SN559V4Y831.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
3779-59-7
Herb
HBIN020580
Tcmid
3658
Tcmsp
MOL012062
Sym Map
SMIT00838
Tcm Id
221005699
Pub Chem
13468843014615876416020000200548722350433551346124
Tcmbank
TCMBANKIN042259
Etcm Ingredient
cimigenol
Itcmdb Generated
ITX-INGREDIENT-88E41F91A10E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
Mol Wt
488.7090000000002
Cas Id
3779-59-7
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@](C(C([H])([H])[H])(O[H])C([H])([H])[H])([H])C4([H])[H])C([H])([H])[C@]3(C([H]) ([H])[H])[H])[C@@]5(O[H])[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[H]
37 Flag
37
C Count
31
Mol Log P
4.658100000000005
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
CNBHUROFMYCHGI-IEUUZZHOSA-N
Ob Score
37.18690237.1869020637.187
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/cimigenol.mol2
Reference
2215, 4140
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
0.5
Num Hacceptors
5
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)O2)C(C)(C)O
Molecule Weight
488.78
Num H Acceptors
4
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
Herb Alias Names
3779-59-7Cimigenol [MI]UNII-SN559V4Y83SN559V4Y83(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-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]tetracosane-2,9-diolCHEBI:37777(3beta,15alpha,16alpha,23R,24S)-16,23:16,24-Diepoxy-9,19-cyclolanostane-3,15,25-triol9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3beta,15alpha,16alpha,23R,24S)-(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol
Molecular Weight
488.350
Molecular Volume
374
Molecular Weight
487
Molecule Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C31H50O4
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
70
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.500