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
- 17642
- Core Entity Id
- 22781
- Source Entity Count
- 1
- Preferred Name
- Dubiin
- Name En
- Pubchem Id
- 44537526
- Smiles Canonical
- CC1CC(C2C3(CCCC2(C1(CCC4=COC=C4)O)COC3=O)C)OC(=O)C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- NRXALCWIVBLUAS-YJXIWDTCSA-N
- Inchi
- InChI=1S/C22H30O6/c1-14-11-17(28-15(2)23)18-20(3)7-4-8-21(18,13-27-19(20)24)22(14,25)9-5-16-6-10-26-12-16/h6,10,12,14,17-18,25H,4-5,7-9,11,13H2,1-3H3/t14-,17-,18+,20-,21-,22-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@H]2[C@]3(CCC[C@@]2([C@]1(CCC4=COC=C4)O)COC3=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2644
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dubiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dubiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dubiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dubiin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024537
Npass
NPC83263
Tcmid
6616
Pub Chem
44537526
Tcmbank
TCMBANKIN048190
Etcm Ingredient
Dubiin
Itcmdb Generated
ITX-INGREDIENT-277D3A780215
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-14-11-17(28-15(2)23)18-20(3)7-4-8-21(18,13-27-19(20)24)22(14,25)9-5-16-6-10-26-12-16/h6,10,12,14,17-18,25H,4-5,7-9,11,13H2,1-3H3/t14-,17-,18+,20-,21-,22-/m1/s1
Mol Wt
390.4760000000002
Smiles
CC1CC(C2C3(CCCC2(C1(CCC4=COC=C4)O)COC3=O)C)OC(=O)C
Mol Log P
3.264400000000002
In Ch Ikey
NRXALCWIVBLUAS-YJXIWDTCSA-N
Mol2 Path
/TCM_database/2007_3d_all/06617.mol2
Reference
4328
Num Hdonors
1
Drug Likeness
0.794
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C[C@H]([C@H]2[C@]3(CCC[C@@]2([C@]1(CCC4=COC=C4)O)COC3=O)C)OC(=O)C
Canonical Smiles
CC1CC(C2C3(CCCC2(C1(CCC4=COC=C4)O)COC3=O)C)OC(=O)C
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.643
Quantitative Estimate Of Drug Likeness（Qed）
0.794