ITCMDBv1
IngredientID 21050

Hayatinine

C37H40N2O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21050
Core Entity Id
26582
Source Entity Count
1
Preferred Name
Hayatinine
Name En
Pubchem Id
628520
Smiles Canonical
c12c([H])c([H])c(Oc3c([C@](C([H])([H])c4c([H])c(Oc(c([H])c(c5C([H])([H])C([H])([H])N6C([H])([H])[H])[C@]6([H])C1([H])[H])c(OC([H])([H])[H])c5[H])c(OC([H])([H])[H])c([H])c4[H])([H])N(C([H])([H])[H])C([ H])([H])C7([H])[H])c7c([H])c(OC([H])([H])[H])c3O[H])c([H])c2[H]
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
MYHQIVSWYXBWOC-UHFFFAOYSA-N
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Cas Id
Ob Score
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
Hayatinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hayatinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hayatinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hayatinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
锡生藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cissampelos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Hayatinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Hayatinine
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6',12'-Trimethoxy-2,2'-dimethyltubocuraran-7'-ol-, (1'.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6',12'-Trimethoxy-2,2'-dimethyltubocuraran-7'-ol-, (1'.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curine, O4''-methyl-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curine, O4''-methyl-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hayatinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hayatinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MYHQIVSWYXBWOC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MYHQIVSWYXBWOC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylchondrodendrine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylchondrodendrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O12'-Methylbebeerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O12'-Methylbebeerine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubocuraran-7'-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, (1'.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubocuraran-7'-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, (1'.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

锡生藤XI SHENG TENGCommon Cissampelos(+)-Hayatinine6,6',12'-Trimethoxy-2,2'-dimethyltubocuraran-7'-ol-, (1'.alpha.)-Curine, O4''-methyl-, (+)-HayatininMYHQIVSWYXBWOC-UHFFFAOYSA-NO-MethylchondrodendrineO12'-MethylbebeerineTubocuraran-7'-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, (1'.alpha.)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028828
Npass
NPC295424
Tcmid
9251
Tcm Id
3850
Pub Chem
628520
Tcmbank
TCMBANKIN052395
Etcm Ingredient
Hayatinine
Itcmdb Generated
ITX-INGREDIENT-472C9AAC88CDITX-INGREDIENT-87282C79DA0C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
Mol Wt
608.7350000000004
Smiles
c12c([H])c([H])c(Oc3c([C@](C([H])([H])c4c([H])c(Oc(c([H])c(c5C([H])([H])C([H])([H])N6C([H])([H])[H])[C@]6([H])C1([H])[H])c(OC([H])([H])[H])c5[H])c(OC([H])([H])[H])c([H])c4[H])([H])N(C([H])([H])[H])C([ H])([H])C7([H])[H])c7c([H])c(OC([H])([H])[H])c3O[H])c([H])c2[H]
Mol Log P
6.859400000000009
In Ch Ikey
MYHQIVSWYXBWOC-UHFFFAOYSA-N
Tcm Name
锡生藤
Tcm Name2
XI SHENG TENG
Mol2 Path
/TCM_database/2003_3d_all/3731.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Common Cissampelos
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Herb Alias Names
Hayatinin(+)-HayatinineHayatinine, (+)-O12'-MethylbebeerineO-MethylchondrodendrineMYHQIVSWYXBWOC-UHFFFAOYSA-NCurine, O4''-methyl-, (+)-6,6',12'-Trimethoxy-2,2'-dimethyltubocuraran-7'-ol-, (1'.alpha.)-Tubocuraran-7'-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, (1'.alpha.)-
Molecular Weight
608.290
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.271