Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1088
- Core Entity Id
- 4403
- Source Entity Count
- 1
- Preferred Name
- 25-o-methoxycimigenol 3-o-alpha-l-arabinopyra-noside
- Name En
- Pubchem Id
- 70697881
- Smiles Canonical
- CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC
- Molecular Formula
- C36H58O9
- Molecular Weight
- 634.8510
- Inchikey
- LAOCOVISLMUJNC-NORDHZMASA-N
- Inchi
- InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/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)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7755
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
25-o-methoxycimigenol 3-o-alpha-l-arabinopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
25-o-methoxycimigenol 3-o-alpha-l-arabinopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside (24S) (constituent of Black cohosh) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside (24S) (constituent of Black cohosh) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
343249-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
343249-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3TG3M7GRP4
Role
alias
Source
HERB_v2
Preferred
No
Name
3TG3M7GRP4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66702
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66702
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimiracemoside B (C36)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimiracemoside B (C36)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3TG3M7GRP4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3TG3M7GRP4
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15-hydroxy-25-methoxy-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-hydroxy-25-methoxy-9,19-cyclolanostan-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside (24S) (constituent of Black cohosh) [DSC]343249-40-13TG3M7GRP4CHEBI:66702Cimiracemoside B (C36)UNII-3TG3M7GRP4alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15-hydroxy-25-methoxy-9,19-cyclolanostan-3-yl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004709
Npass
NPC137819
Tcmid
13874
Pub Chem
70697881
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1
Mol Wt
634.8510000000002
Mol Log P
3.775500000000004
In Ch Ikey
LAOCOVISLMUJNC-NORDHZMASA-N
Num Hdonors
4
Drug Likeness
0.342
Num Hacceptors
9
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)OC
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC
Herb Alias Names
Cimiracemoside B (C36)UNII-3TG3M7GRP43TG3M7GRP425-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside343249-40-1CHEBI:6670225-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside (24S) (constituent of Black cohosh) [DSC]alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15-hydroxy-25-methoxy-9,19-cyclolanostan-3-yl(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside25-O-METHOXYCIMIGENOL 3-O-.ALPHA.-L-ARABINOPYRANOSIDE
Molecular Formula
C36H58O9
Num Rotatable Bonds
4