ITCMDBv1
IngredientID 28813

Oxyacanthine

C37H40N2O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 6Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28813
Core Entity Id
35213
Source Entity Count
1
Preferred Name
Oxyacanthine
Name En
Pubchem Id
10031631
Smiles Canonical
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
HGNHIFJNOKGSKI-WDYNHAJCSA-N
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Cas Id
548-40-3
Ob Score
9.9050
Mol Logp
6.8594
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Oxyacanthine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxyacanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxyacanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxyacanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxyacanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
518-92-3
Role
alias
Source
TCMBank
Preferred
No
Name
548-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
548-40-3
Role
alias
Source
TCMBank
Preferred
No
Name
C09598
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7853
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7853
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7853
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510022
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473156
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473156
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-645315
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-645315
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC93135
Role
alias
Source
TCMBank
Preferred
No
Name
NSC93135
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC93135
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyacanthine (Vinetine)
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyacanthine (Vinetine)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxycanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxycanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Repandine
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL459317
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL459317
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-30778
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC42850970
Role
alias
Source
TCMBank
Preferred
No
Name
oxyacanthine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol518-92-3548-40-3C09598CHEBI:7853CHEMBL510022MLS002473156NSC-645315NSC93135Oxyacanthine (Vinetine)OxycanthineRepandineSCHEMBL459317STOCK1N-30778ZINC42850970

Cross References

Trusted external identifiers retained for this final record.

Cas
548-40-3
Herb
HBIN038470
Npass
NPC251735
Tcmid
16428
Tcmsp
MOL013012
Sym Map
SMIT13719SMIT17057
Tcm Id
1115811159169381693918502051123550
Pub Chem
10031631442333
Tcmbank
TCMBANKIN024647
Etcm Ingredient
Oxyacanthine
Itcmdb Generated
ITX-INGREDIENT-5A32BD300907

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
Mol Wt
608.7350000000005
Cas Id
548-40-3
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Mol Log P
6.859400000000011
Version
v1,v2
In Ch Ikey
HGNHIFJNOKGSKI-WDYNHAJCSA-N
Ob Score
9.9059.9051487069.905149
Suppress
1
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Molecule Weight
608.79
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Herb Alias Names
548-40-3Oxycanthine(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-olCHEBI:7853NSC93135NSC-645315Oxyacanthine (Vinetine)MLS002473156SCHEMBL459317
Molecular Weight
608.290
Molecular Weight
608.72
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Link Ingredient Id
13719.0
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.271