Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31979
- Core Entity Id
- 38734
- Source Entity Count
- 1
- Preferred Name
- Rocaglamide derivative 8
- Name En
- Pubchem Id
- 390507
- Smiles Canonical
- COC1=CC2=C(C(=C1)OC)C3(C(C(C(C3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)O
- Molecular Formula
- C28H26O9
- Molecular Weight
- 506.5070
- Inchikey
- SAGBWAVFZFVBBQ-GWNOIRNCSA-N
- Inchi
- InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8555
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rocaglamide derivative 8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rocaglamide derivative 8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rocaglamide derivative 8
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aglaia spectabilis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CCG-205925
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-205925
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1986494
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1986494
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_031735
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_031735
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-687939
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC687939
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aglaia spectabilisCCG-205925CHEMBL1986494NCI60_031735NSC-687939NSC687939
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042382
Npass
NPC23593
Tcmid
18873
Pub Chem
390507
Tcmbank
TCMBANKIN040134
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1
Mol Wt
506.5070000000002
Mol Log P
2.855500000000001
In Ch Ikey
SAGBWAVFZFVBBQ-GWNOIRNCSA-N
Tcm Name2
Aglaia spectabilis
Mol2 Path
/TCM_database/2007_3d_all/18888.mol2
Reference
3978
Num Hdonors
2
Drug Likeness
0.505
Num Hacceptors
9
Isomeric Smiles
COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)O
Canonical Smiles
COC1=CC2=C(C(=C1)OC)C3(C(C(C(C3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)O
Herb Alias Names
NSC687939CHEMBL1986494CCG-205925NSC-687939NCI60_031735
Molecular Formula
C28H26O9
Num Rotatable Bonds
5