ITCMDBv1
IngredientID 8709

8,9-dehydro-10-epi-ryanodine

C25H33NO9

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

Scalar fields from the final ingredient record.

Ingredient Id
8709
Core Entity Id
12850
Source Entity Count
1
Preferred Name
8,9-dehydro-10-epi-ryanodine
Name En
Pubchem Id
125168
Smiles Canonical
CC(C)C1(C(C2(C3(CC4(C1(C2(C5(C3(CCC(=C)C5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O
Molecular Formula
C25H33NO9
Molecular Weight
491.5370
Inchikey
BPFNBBLVUYSFRK-OHEPIYSBSA-N
Inchi
InChI=1S/C25H33NO9/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/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1
Isomeric Smiles
CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CCC(=C)[C@H]5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O
Cas Id
Ob Score
Mol Logp
-0.2675
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.2220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
8,9-Dehydro-10-epi-ryanodine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8,9-dehydro-10-epi-ryanodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8,9-dehydro-10-epi-ryanodine
Role
preferred
Source
itcmdb_public
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
9,21-DEHYDRORYANODINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,21-DEHYDRORYANODINE
Role
alias
Source
HERB_v2
Preferred
No
Name
94513-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
94513-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50016403
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50016403
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPFNBBLVUYSFRK-OHEPIYSBSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BPFNBBLVUYSFRK-OHEPIYSBSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2273036
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2273036
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL350293
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL350293
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEHYDRORYANODINE
Role
alias
Source
HERB_v2
Preferred
No
Name
DEHYDRORYANODINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50915473
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50915473
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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
[(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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

Aliases

Additional names normalized into the restored final schema.

驱虫草QU CHONG CAO9,21-DEHYDRORYANODINE94513-55-0BDBM50016403BPFNBBLVUYSFRK-OHEPIYSBSA-NCHEMBL2273036CHEMBL350293DEHYDRORYANODINEDTXSID50915473[(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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
HBIN013583
Npass
NPC37473
Tcmid
4910
Pub Chem
125168
Tcmbank
TCMBANKIN049514

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H33NO9/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/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1
Mol Wt
491.5370000000001
Mol Log P
-0.2675000000000011
In Ch Ikey
BPFNBBLVUYSFRK-OHEPIYSBSA-N
Tcm Name
驱虫草
Tcm Name2
QU CHONG CAO
Mol2 Path
/TCM_database/2007_3d_all/04911.mol2
Reference
5139
Num Hdonors
7
Drug Likeness
0.222
Num Hacceptors
9
Isomeric Smiles
CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CCC(=C)[C@H]5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O
Canonical Smiles
CC(C)C1(C(C2(C3(CC4(C1(C2(C5(C3(CCC(=C)C5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O
Herb Alias Names
DEHYDRORYANODINE9,21-DEHYDRORYANODINE94513-55-0Dehydro-ryanodine[(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylateCHEMBL350293CHEMBL2273036DTXSID50915473BPFNBBLVUYSFRK-OHEPIYSBSA-NBDBM50016403
Molecular Formula
C25H33NO9
Num Rotatable Bonds
3