Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31536
- Core Entity Id
- 38240
- Source Entity Count
- 1
- Preferred Name
- Rabdoloxin a
- Name En
- Pubchem Id
- 45271373
- Smiles Canonical
- CC1(CCCC2(C1CC(C34C2C(=O)C(C(C3O)C(=C)C4=O)O)O)C)CO
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- RAYXYTDTYUFFJV-OMNYJYFXSA-N
- Inchi
- InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.2182
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoloxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdoloxin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rabdoloxin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
125484-99-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
125484-99-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL549680
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL549680
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione125484-99-3CHEMBL549680
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041846
Npass
NPC156324
Tcmid
18463
Pub Chem
45271373
Tcmbank
TCMBANKIN046867
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1
Mol Wt
364.4380000000002
Smiles
CC1(CCCC2(C1CC(C34C2C(=O)C(C(C3O)C(=C)C4=O)O)O)C)CO
Mol Log P
0.2182000000000002
In Ch Ikey
RAYXYTDTYUFFJV-OMNYJYFXSA-N
Mol2 Path
/TCM_database/2007_3d_all/18478.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.495
Num Hacceptors
6
Isomeric Smiles
C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)CO
Canonical Smiles
CC1(CCCC2(C1CC(C34C2C(=O)C(C(C3O)C(=C)C4=O)O)O)C)CO
Herb Alias Names
(1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione(1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dioneCHEMBL549680125484-99-3
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
1