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
- 7935
- Core Entity Id
- 11995
- Source Entity Count
- 1
- Preferred Name
- 6-oxoalstophyllal
- Name En
- Pubchem Id
- 101730882
- Smiles Canonical
- CC1=C(C2CC3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)C(C2CO1)N3C)C=O
- Molecular Formula
- C22H24N2O4
- Molecular Weight
- 380.4440
- Inchikey
- AFHGOQPKVXJDHG-JYJIFUJCSA-N
- Inchi
- InChI=1S/C22H24N2O4/c1-11-15(9-25)14-8-18-21-19(22(26)20(24(18)3)16(14)10-28-11)13-6-5-12(27-4)7-17(13)23(21)2/h5-7,9,14,16,18,20H,8,10H2,1-4H3/t14-,16+,18+,20+/m0/s1
- Isomeric Smiles
- CC1=C([C@@H]2C[C@@H]3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)[C@@H]([C@@H]2CO1)N3C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.8639
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Oxoalstophyllal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-oxoalstophyllal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-oxoalstophyllal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-oxoalstophyllal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012733
Npass
NPC280115
Tcmid
16281
Pub Chem
101730882
Tcmbank
TCMBANKIN043266
Etcm Ingredient
6-Oxoalstophyllal
Itcmdb Generated
ITX-INGREDIENT-D2E9684B92EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24N2O4/c1-11-15(9-25)14-8-18-21-19(22(26)20(24(18)3)16(14)10-28-11)13-6-5-12(27-4)7-17(13)23(21)2/h5-7,9,14,16,18,20H,8,10H2,1-4H3/t14-,16+,18+,20+/m0/s1
Mol Wt
380.4440000000001
Smiles
CC1=C(C2CC3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)C(C2CO1)N3C)C=O
Mol Log P
2.863900000000001
In Ch Ikey
AFHGOQPKVXJDHG-JYJIFUJCSA-N
Mol2 Path
/TCM_database/2007_3d_all/16292.mol2
Reference
3020
Num Hdonors
0
Drug Likeness
0.75
Num Hacceptors
6
Isomeric Smiles
CC1=C([C@@H]2C[C@@H]3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)[C@@H]([C@@H]2CO1)N3C)C=O
Canonical Smiles
CC1=C(C2CC3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)C(C2CO1)N3C)C=O
Molecular Weight
380.170
Molecular Weight
380.4 g/mol
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.750