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
- 31980
- Core Entity Id
- 38735
- Source Entity Count
- 1
- Preferred Name
- Rocaglamide derivative 9
- Name En
- Pubchem Id
- 10721063
- 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)OC=O)O
- Molecular Formula
- C29H26O10
- Molecular Weight
- 534.5170
- Inchikey
- XKYRDXZNJADCQR-IDAMAFBJSA-N
- Inchi
- InChI=1S/C29H26O10/c1-33-18-12-21(34-2)25-22(13-18)39-29(17-9-10-19-20(11-17)38-15-37-19)24(16-7-5-4-6-8-16)23(27(31)35-3)26(36-14-30)28(25,29)32/h4-14,23-24,26,32H,15H2,1-3H3/t23-,24-,26-,28+,29+/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)OC=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0362
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rocaglamide derivative 9
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rocaglamide derivative 9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rocaglamide derivative 9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
椭圆米仔兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUE YUAN MI ZI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Elliptic Aglaia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2331811
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2331811
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16408451
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16408451
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
椭圆米仔兰TUE YUAN MI ZI LANElliptic Aglaia*CHEMBL2331811SCHEMBL16408451
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042383
Npass
NPC263955
Tcmid
18874
Pub Chem
10721063
Tcmbank
TCMBANKIN046437
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H26O10/c1-33-18-12-21(34-2)25-22(13-18)39-29(17-9-10-19-20(11-17)38-15-37-19)24(16-7-5-4-6-8-16)23(27(31)35-3)26(36-14-30)28(25,29)32/h4-14,23-24,26,32H,15H2,1-3H3/t23-,24-,26-,28+,29+/m1/s1
Mol Wt
534.5170000000003
Mol Log P
3.036200000000001
In Ch Ikey
XKYRDXZNJADCQR-IDAMAFBJSA-N
Tcm Name
椭圆米仔兰
Tcm Name2
TUE YUAN MI ZI LAN
Mol2 Path
/TCM_database/2007_3d_all/18889.mol2
Reference
3978
Num Hdonors
1
Tcm Name En
Elliptic Aglaia*
Drug Likeness
0.358
Num Hacceptors
10
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)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)OC=O)O
Herb Alias Names
CHEMBL2331811SCHEMBL16408451
Molecular Formula
C29H26O10
Num Rotatable Bonds
7