Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3205
- Core Entity Id
- 6749
- Source Entity Count
- 1
- Preferred Name
- 3,3'-[oxybis(methylene)]bis(9-methoxy-9h-carbazole)
- Name En
- Pubchem Id
- 11517735
- Smiles Canonical
- CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
- Molecular Formula
- C28H24N2O3
- Molecular Weight
- 436.5110
- Inchikey
- JLGCQABQKBSNCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3
- Isomeric Smiles
- CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
- Cas Id
- Ob Score
- Mol Logp
- 5.7360
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3'-[Oxybis(methylene)]bis(9-methoxy-9H-carbazole)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-[oxybis(methylene)]bis(9-methoxy-9h-carbazole)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-[oxybis(methylene)]bis(9-methoxy-9h-carbazole)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-[oxybis(methylene)]bis(9-methoxy-9h-carbazole)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3'-(Oxybis(Methylene))Bis(9-Methoxy-9H-Carbazole)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-(Oxybis(Methylene))Bis(9-Methoxy-9H-Carbazole)
Role
alias
Source
HERB_v2
Preferred
No
Name
9-methoxy-3-((9-methoxycarbazol-3-yl)methoxymethyl)carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:188902
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:188902
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3633088
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3633088
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,3'-(Oxybis(Methylene))Bis(9-Methoxy-9H-Carbazole)9-methoxy-3-((9-methoxycarbazol-3-yl)methoxymethyl)carbazole9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazoleCHEBI:188902CHEMBL3633088
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007204
Npass
NPC56618
Tcmid
16431
Pub Chem
11517735
Tcmbank
TCMBANKIN037751
Etcm Ingredient
3,3'-[Oxybis(methylene)]bis(9-methoxy-9H-carbazole)
Itcmdb Generated
ITX-INGREDIENT-8E2C9E94E08D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3
Mol Wt
436.5110000000001
Smiles
CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
Mol Log P
5.736000000000005
In Ch Ikey
JLGCQABQKBSNCS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16442.mol2
Reference
5299
Num Hdonors
0
Drug Likeness
0.334
Num Hacceptors
5
Isomeric Smiles
CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
Canonical Smiles
CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
Herb Alias Names
9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazole3,3'-(Oxybis(Methylene))Bis(9-Methoxy-9H-Carbazole)9-methoxy-3-((9-methoxycarbazol-3-yl)methoxymethyl)carbazoleCHEMBL3633088CHEBI:188902
Molecular Weight
436.180
Molecular Formula
C28H24N2O3
Molecular Formula
C28H24N2O3
Molecular Formula
C28H24N2O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.334