Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10524
- Core Entity Id
- 14860
- Source Entity Count
- 1
- Preferred Name
- Alstophyllal
- Name En
- Pubchem Id
- 101730881
- Smiles Canonical
- CC1=C(C2CC3C4=C(CC(C2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O
- Molecular Formula
- C22H26N2O3
- Molecular Weight
- 366.4610
- Inchikey
- OKOHMBRGHIAYBH-MTOHEIAKSA-N
- Inchi
- InChI=1S/C22H26N2O3/c1-12-17(10-25)15-8-21-22-16(9-20(23(21)2)18(15)11-27-12)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1
- Isomeric Smiles
- CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.2237
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstophyllal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alstophyllal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alstophyllal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alstophyllal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶糖胶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TANG JIAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deviltree Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
685508-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
685508-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332139
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332139
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶糖胶树DA YE TANG JIAO SHUDeviltree Alstonia(1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde(1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde685508-23-0CHEMBL2332139
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015776
Npass
NPC251447
Tcmid
1005
Pub Chem
10173088121577244
Tcmbank
TCMBANKIN047947
Etcm Ingredient
Alstophyllal
Itcmdb Generated
ITX-INGREDIENT-3ECF547A789F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26N2O3/c1-12-17(10-25)15-8-21-22-16(9-20(23(21)2)18(15)11-27-12)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1
Mol Wt
366.4610000000001
Mol Log P
3.223700000000002
In Ch Ikey
OKOHMBRGHIAYBH-MTOHEIAKSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/01005.mol2
Reference
3020
Num Hdonors
0
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.766
Num Hacceptors
5
Isomeric Smiles
CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O
Canonical Smiles
CC1=C(C2CC3C4=C(CC(C2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O
Herb Alias Names
(1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde(1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehydeCHEMBL2332139685508-23-0
Molecular Weight
366.190
Molecular Weight
366.5 g/mol
Molecular Formula
C22H26N2O3
Molecular Formula
C22H26N2O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.766