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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23064
- Core Entity Id
- 28824
- Source Entity Count
- 1
- Preferred Name
- Isotrilobine
- Name En
- Pubchem Id
- 12310578
- Smiles Canonical
- CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
- Molecular Formula
- C36H36N2O5
- Molecular Weight
- 576.6930
- Inchikey
- SVMNNRZZJAFEJM-NSOVKSMOSA-N
- Inchi
- InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 7.2509
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotrilobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotrilobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isotrilobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotrilobine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isotrilobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Isotrilobine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isotrilobine
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM79337
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL503363
Role
alias
Source
TCMBank
Preferred
No
Name
Homotrilobin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homotrilobin
Role
alias
Source
HERB_v2
Preferred
No
Name
Homotrilobine
Role
alias
Source
HERB_v2
Preferred
No
Name
Homotrilobine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOTRILOBINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOTRILOBINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Isotrilobin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isotrilobin
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473157
Role
alias
Source
TCMBank
Preferred
No
Name
N,O-Dimethylcocsoline
Role
alias
Source
HERB_v2
Preferred
No
Name
N,O-Dimethylcocsoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-METHYLTRILOBINE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-METHYLTRILOBINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397249
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-WIB21F188O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-WIB21F188O
Role
alias
Source
HERB_v2
Preferred
No
Name
WIB21F188O
Role
alias
Source
itcmdb_public
Preferred
No
Name
WIB21F188O
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_44143978
Role
alias
Source
TCMBank
Preferred
No
Name
Isotrilobine; (+)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isotrilobine; (+)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(+)-IsotrilobineBDBM79337CHEMBL503363HomotrilobinHomotrilobineISOTRILOBINE [MI]IsotrilobinMLS002473157N,O-DimethylcocsolineN-METHYLTRILOBINESMR001397249UNII-WIB21F188OWIB21F188Ocid_44143978Isotrilobine; (+)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
26195-62-0
Herb
HBIN031320HBIN031322
Npass
NPC251580
Tcmid
11744
Sym Map
SMIT16094
Tcm Id
20217230312303233253324
Pub Chem
12310578
Tcmbank
TCMBANKIN027667TCMBANKIN030469
Etcm Ingredient
Isotrilobine
Itcmdb Generated
ITX-INGREDIENT-463E91CE0656
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1
Mol Wt
576.6930000000003
Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
Mol Log P
7.250900000000009
Version
v1,v2
In Ch Ikey
SVMNNRZZJAFEJM-NSOVKSMOSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.219
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
Canonical Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
Herb Alias Names
Isotrilobin(+)-IsotrilobineHomotrilobinHomotrilobineUNII-WIB21F188ON,O-DimethylcocsolineWIB21F188ON-METHYLTRILOBINEISOTRILOBINE [MI]
Molecular Weight
576.260
Molecular Weight
576.7 g/mol
Molecule Formula
C36H36N2O5
Molecular Formula
C36H36N2O5
Molecular Formula
C36H36N2O5
Molecular Formula
C36H36N2O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.219