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
- 31537
- Core Entity Id
- 38241
- Source Entity Count
- 1
- Preferred Name
- Rabdoloxin b
- Name En
- Pubchem Id
- 25195035
- Smiles Canonical
- CC1(CCCC2(C1CC(C34C2C(C(C(C3O)C(=C)C4=O)O)O)O)C)C
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- KULWEPZCKNERAS-XZSSXRBVSA-N
- Inchi
- InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2[C@H]([C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0376
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoloxin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdoloxin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rabdoloxin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
125456-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
125456-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL551178
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL551178
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one125456-65-7CHEMBL551178
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041847
Npass
NPC127408
Tcmid
18464
Pub Chem
25195035
Tcmbank
TCMBANKIN045731
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1
Mol Wt
350.4550000000001
Smiles
CC1(CCCC2(C1CC(C34C2C(C(C(C3O)C(=C)C4=O)O)O)O)C)C
Mol Log P
1.037599999999999
In Ch Ikey
KULWEPZCKNERAS-XZSSXRBVSA-N
Mol2 Path
/TCM_database/2007_3d_all/18479.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.489
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2[C@H]([C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC(C34C2C(C(C(C3O)C(=C)C4=O)O)O)O)C)C
Herb Alias Names
(1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-oneCHEMBL551178125456-65-7
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
0