ITCMDBv1
IngredientID 19090

(+)-limacine

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: 1Reference: 7Target: 16Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19090
Core Entity Id
24398
Source Entity Count
1
Preferred Name
(+)-limacine
Name En
Pubchem Id
100257
Smiles Canonical
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c(c([H])c([H])c(Oc(c([H])c4C5([H])[H])c(OC([H])([H])[H])c([H])c4[H])c6[H])c6[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H ])[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]5([H])N1C([H])([H])[H]
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
IIQSJHUEZBTSAT-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)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
Cas Id
Ob Score
11.7270
Mol Logp
6.8594
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2710
Polar Surface Area
73.0000
Molecular Volume
419.0000
Alogp
7.0000

Names

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

Name
(+)-Limacine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Limacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-limacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-limacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylte Trandrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethylte trandrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylte trandrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fangchinoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fangchinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fangchinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
demethylte trandrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
fangchinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
防己;汝兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG JI;RU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
膜荚黄耆Astragalus membranaceus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Astragalus root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fourstamen Stephania;HernandiaIeaf Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Fangchinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Limacine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Limacine
Role
alias
Source
itcmdb_public
Preferred
No
Name
33889-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
33889-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
436-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
436-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Demethyltetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Demethyltetrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0686612
Role
alias
Source
TCMBank
Preferred
No
Name
Fangchinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Frangchinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Frangchinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Hanfangchin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hanfangchin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Isofangchinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isofangchinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
N1799
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 77036
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-277171
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-77036
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC277171
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC277171
Role
alias
Source
TCMBank
Preferred
No
Name
THALRUGOSINE
Role
alias
Source
HERB_v2
Preferred
No
Name
THALRUGOSINE
Role
alias
Source
TCMBank
Preferred
No
Name
Thaligine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thaligine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalrugosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-953592C3ZB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-953592C3ZB
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC85541034
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Menisidine
Role
preferred
Source
SymMap_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Demethylte TrandrineFangchinoline防己;汝兰黄耆FANG JI;RU LAN膜荚黄耆Astragalus membranaceusAstragalus rootFourstamen Stephania;HernandiaIeaf Stephania(+)-Fangchinoline33889-68-8436-77-17-O-DemethyltetrandrineFT-0686612FrangchinolineHanfangchin BIsofangchinolineN1799NSC 77036NSC-277171NSC-77036NSC277171THALRUGOSINEThaligineUNII-953592C3ZBZINC8554103413.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinalMenisidine

Cross References

Trusted external identifiers retained for this final record.

Cas
436-77-1
Hit
C0071
Herb
HBIN023260HBIN026356HBIN033231HBIN046230
Npass
NPC215124NPC217748
Tcmid
1370721254244647713
Tcmsp
MOL002342
Sym Map
SMIT02146SMIT04603SMIT15379SMIT16452SMIT17933
Tcm Id
1816518166207902079120792207932403143965047505
Pub Chem
100257321937545855573481
Tcmbank
TCMBANKIN023225TCMBANKIN036708TCMBANKIN051079TCMBANKIN061345TCMBANKIN056490
Etcm Ingredient
(+)-LimacineMenisidine
Itcmdb Generated
ITX-INGREDIENT-073574D420D1ITX-INGREDIENT-302D01D3C054ITX-INGREDIENT-D91F64019FE4ITX-INGREDIENT-16CCE3932130ITX-INGREDIENT-22531842129A

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
7
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)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3InChI=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)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Mol Wt
608.7350000000004
Smiles
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c(c([H])c([H])c(Oc(c([H])c4C5([H])[H])c(OC([H])([H])[H])c([H])c4[H])c6[H])c6[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H ])[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]5([H])N1C([H])([H])[H]CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OCc1([H])c(OC([H])([H])[H])c(O[H])c2c([C@]([H])(C([H])([H])c3c([H])c(Oc4c([H])c([H])c(C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c([H])c6OC([H])([H])[H])c([H])c6O2)c([H])c4[H])c(OC( [H])([H])[H])c([H])c3[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c17
37 Flag
37
C Count
37
Mol Log P
6.859400000000011
N Count
2
O Count
6
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IIQSJHUEZBTSAT-UHFFFAOYSA-NIIQSJHUEZBTSAT-VMPREFPWSA-N
Ob Score
11.72711.72708303
Suppress
0
Tcm Name
防己;汝兰黄耆
Tcm Name2
FANG JI;RU LAN膜荚黄耆Astragalus membranaceus
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/膜荚黄耆Astragalus membranaceus/structure/3D/Fangchinoline.mol2/TCM_database/2003_3d_all/3035.mol2
Reference
2, 4, 5, 44, 658, 660, 4416, 5501, 5508
Num Hdonors
1
Tcm Name En
Astragalus rootFourstamen Stephania;HernandiaIeaf Stephania
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
1
Drug Likeness
0.271
Num Hacceptors
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OCCN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
Molecule Weight
608.79
Num H Acceptors
8
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
Herb Alias Names
FangchinolineIsofangchinoline33889-68-8Limacine436-77-1THALRUGOSINEThalrugosineThaligineFrangchinolineNSC277171NSC-277171
Molecular Weight
608.290
Molecular Volume
419
Molecular Weight
608.7 g/mol609
Molecule Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
73
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.271