Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8702
- Core Entity Id
- 12842
- Source Entity Count
- 1
- Preferred Name
- 8,8''-biskoenigine
- Name En
- Pubchem Id
- 12967046
- Smiles Canonical
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
- Molecular Formula
- C38H36N2O6
- Molecular Weight
- 616.7140
- Inchikey
- DQRAEENKHHFBHV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C38H36N2O6/c1-17-13-21-23-15-25(43-7)33(41)27(31(23)39-29(21)19-9-11-37(3,4)45-35(17)19)28-32-24(16-26(44-8)34(28)42)22-14-18(2)36-20(30(22)40-32)10-12-38(5,6)46-36/h9-16,39-42H,1-8H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.0362
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,8''-Biskoenigine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8,8''-biskoenigine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8,8''-biskoenigine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8,8''-biskoenigine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
477890-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
477890-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8''''-Biskoenigine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8'-Biskoenigine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763250
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763250
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50476091
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50476091
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL434383
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL434383
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12069529
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12069529
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
477890-82-78,8''''-Biskoenigine8,8'-BiskoenigineAKOS040763250BDBM50476091CHEMBL434383SCHEMBL12069529
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013575
Npass
NPC277351
Tcmid
2480
Pub Chem
12967046
Tcmbank
TCMBANKIN037584
Etcm Ingredient
8,8''-Biskoenigine
Itcmdb Generated
ITX-INGREDIENT-D568E9F3D23B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H36N2O6/c1-17-13-21-23-15-25(43-7)33(41)27(31(23)39-29(21)19-9-11-37(3,4)45-35(17)19)28-32-24(16-26(44-8)34(28)42)22-14-18(2)36-20(30(22)40-32)10-12-38(5,6)46-36/h9-16,39-42H,1-8H3
Mol Wt
616.7140000000003
Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
Mol Log P
9.036240000000001
In Ch Ikey
DQRAEENKHHFBHV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02480.mol2
Reference
4681
Num Hdonors
4
Drug Likeness
0.158
Num Hacceptors
6
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
Herb Alias Names
CHEMBL434383477890-82-78,8'-Biskoenigine8,8''''-BiskoenigineSCHEMBL12069529BDBM50476091AKOS040763250
Molecular Weight
616.260
Molecular Weight
616.7 g/mol
Molecular Formula
C38H36N2O6
Molecular Formula
C38H36N2O6
Molecular Formula
C38H36N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.158