Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15960
- Core Entity Id
- 20908
- Source Entity Count
- 1
- Preferred Name
- Cymarin
- Name En
- Pubchem Id
- 146159039
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
- Molecular Formula
- C30H44O9
- Molecular Weight
- 548.6730
- Inchikey
- XQCGNURMLWFQJR-ZNDDOCHDSA-N
- Inchi
- InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
- Cas Id
- 508-77-0
- Ob Score
- 23.5928
- Mol Logp
- 2.4333
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cymarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cymarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cymarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cymarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cymarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
508-77-0
Role
alias
Source
HERB_v2
Preferred
No
Name
508-77-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alvonal MR
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alvonal MR
Role
alias
Source
HERB_v2
Preferred
No
Name
Cymarin (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cymarin (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cymarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cymarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
K-Strophanthin-alpha
Role
alias
Source
itcmdb_public
Preferred
No
Name
K-Strophanthin-alpha
Role
alias
Source
HERB_v2
Preferred
No
Name
Strofantidina cimaroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strofantidina cimaroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophanthidin-D-cymarosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophanthidin-D-cymarosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stropheantin K
Role
alias
Source
HERB_v2
Preferred
No
Name
Stropheantin K
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-UK3LS8435E
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UK3LS8435E
Role
alias
Source
itcmdb_public
Preferred
No
Name
cymarin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
508-77-0Alvonal MRCymarin (VAN)CymarineK-Strophanthin-alphaStrofantidina cimarosideStrophanthidin-D-cymarosidStropheantin KUNII-UK3LS8435E
Cross References
Trusted external identifiers retained for this final record.
Cas
508-77-0
Herb
HBIN022400
Npass
NPC103619
Tcmid
4546
Tcmsp
MOL001885
Sym Map
SMIT04233SMIT14871
Tcm Id
222934755
Pub Chem
1461590391775099722215544185353906164741066708764
Tcmbank
TCMBANKIN011203
Etcm Ingredient
Cymarin
Itcmdb Generated
ITX-INGREDIENT-4EBCC21F362B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
Mol Wt
548.6730000000003
Cas Id
508-77-0
Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Mol Log P
2.433300000000001
Version
v1,v2
In Ch Ikey
XQCGNURMLWFQJR-ZNDDOCHDSA-N
Ob Score
23.5928279223.59282823.593
Suppress
1
Num Hdonors
3
Drug Likeness
0.269
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Molecule Weight
548.74
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Herb Alias Names
508-77-0K-Strophanthin-alphaCymarineStropheantin KStrofantidina cimarosideStrophanthidin-D-cymarosidCymarin (VAN)UNII-UK3LS8435EAlvonal MR
Molecular Weight
548.300
Molecular Weight
548.66
Molecule Formula
C30H44O9
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Num Rotatable Bonds
5
Link Ingredient Id
4233.0
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.322