ITCMDBv1
IngredientID 32231

Ryanodine

C25H35NO9

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Herb: 1Ingredient: 1Target: 3Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32231
Core Entity Id
39015
Source Entity Count
1
Preferred Name
Ryanodine
Name En
Pubchem Id
11317883
Smiles Canonical
CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
Molecular Formula
C25H35NO9
Molecular Weight
493.5530
Inchikey
JJSYXNQGLHBRRK-SFEDZAPPSA-N
Inchi
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
Cas Id
Ob Score
Mol Logp
-0.1876
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.2820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ryanodine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ryanodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ryanodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
驱虫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QU CHONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
15662-33-6
Role
alias
Source
HERB_v2
Preferred
No
Name
15662-33-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
C25H35NO9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C25H35NO9
Role
alias
Source
HERB_v2
Preferred
No
Name
Ryanodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ryanodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ryanodol, 3-(1H-pyrrole-2-carboxylate)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ryanodol, 3-(1H-pyrrole-2-carboxylate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,6S,7S,10R,11R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,6S,7S,10R,11R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

驱虫草QU CHONG CAO(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate15662-33-61H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl esterC25H35NO9RyanodinRyanodol, 3-(1H-pyrrole-2-carboxylate)[(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate[(2R,3S,6S,7S,10R,11R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042676
Tcmid
19076
Pub Chem
11317883139593370
Tcmbank
TCMBANKIN046718

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
Mol Wt
493.5530000000002
Mol Log P
-0.1876000000000003
In Ch Ikey
JJSYXNQGLHBRRK-SFEDZAPPSA-N
Tcm Name
驱虫草
Tcm Name2
QU CHONG CAO
Mol2 Path
/TCM_database/2007_3d_all/19091.mol2
Reference
5139
Num Hdonors
7
Drug Likeness
0.282
Num Hacceptors
9
Isomeric Smiles
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
Canonical Smiles
CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
Herb Alias Names
15662-33-6RyanodinRyanodol, 3-(1H-pyrrole-2-carboxylate)[(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate[(2R,3S,6S,7S,10R,11R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylateC25H35NO91H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester
Molecular Weight
493.5 g/mol
Molecular Formula
C25H35NO9
Num Rotatable Bonds
3