ITCMDBv1
IngredientID 12248

Berbamine

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: 12Links: 31
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12248
Core Entity Id
16782
Source Entity Count
1
Preferred Name
Berbamine
Name En
Pubchem Id
10170
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
DFOCUWZXJBAUSQ-URLMMPGGSA-N
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(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+/m0/s1
Isomeric Smiles
CN1CCC2=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)OC)O)OC
Cas Id
478-61-5
Ob Score
27.6090
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
Berbarmine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Berbamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Berbamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Berbamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Berbamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berbamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Berbarmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Berbarmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berbarmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
berbarmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Berbamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Berbamine
Role
alias
Source
HERB_v2
Preferred
No
Name
478-61-5
Role
alias
Source
TCMBank
Preferred
No
Name
478-61-5
Role
alias
Source
HERB_v2
Preferred
No
Name
478-61-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-1313
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1459
Role
alias
Source
TCMBank
Preferred
No
Name
BERBAMINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
BERBAMINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Berbenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berbenine
Role
alias
Source
HERB_v2
Preferred
No
Name
C09357
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6538
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6538
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-523-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-523-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017375-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142548-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003398
Role
alias
Source
TCMBank
Preferred
No
Name
NSC121842
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00325
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-V5KM4XJ0WM
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V5KM4XJ0WM
Role
alias
Source
itcmdb_public
Preferred
No
Name
V5KM4XJ0WM
Role
alias
Source
itcmdb_public
Preferred
No
Name
V5KM4XJ0WM
Role
alias
Source
HERB_v2
Preferred
No
Name
WLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-J
Role
alias
Source
TCMBank
Preferred
No
Name
berbamine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Berbamine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Berbamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pycnamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,16aR)-3,4,4a,5,16a,17,18,19-Octahydro-21,22,26-trimethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2a(2),3a(2):17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
569-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C09615
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8651
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507540
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901098669
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108128
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Berbarmine(+)-Berbamine478-61-5AC-1313BB_NC-1459BERBAMINE [MI]Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-BerbenineC09357CCRIS 6538EINECS 207-523-5NCGC00017375-01NCGC00142548-01NCI60_003398NSC121842TNP00325UNII-V5KM4XJ0WMV5KM4XJ0WMWLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-Jd-BerbaminePycnamine(1R,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol(4aR,16aR)-3,4,4a,5,16a,17,18,19-Octahydro-21,22,26-trimethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2a(2),3a(2):17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol569-16-4C09615CHEBI:8651CHEMBL507540DTXSID901098669Q27108128

Cross References

Trusted external identifiers retained for this final record.

Cas
478-61-5569-16-4
Hit
C1170
Herb
HBIN017888HBIN017890HBIN041337
Npass
NPC49075
Tcmid
230024200
Tcmsp
MOL002352MOL006972
Sym Map
SMIT02044SMIT04608SMIT14456SMIT08501
Tcm Id
1018312386138981389913900139011443714718163961639717136177891779018992189931899418995217506347
Pub Chem
1017012300053275182442341
Tcmbank
TCMBANKIN001982TCMBANKIN003201TCMBANKIN033684
Etcm Ingredient
Berbamine
Itcmdb Generated
ITX-INGREDIENT-5141DDD6757C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(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+/m0/s1
Mol Wt
608.7350000000004
Cas Id
478-61-5
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Mol Log P
6.859400000000011
Version
v1,v2
In Ch Ikey
DFOCUWZXJBAUSQ-URLMMPGGSA-N
Ob Score
27.6089569827.60895727.609
Suppress
01
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=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)OC)O)OC
Molecule Weight
608.71608.79
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Herb Alias Names
(+)-Berbamined-Berbamine478-61-5BerbenineUNII-V5KM4XJ0WMV5KM4XJ0WMCCRIS 6538BERBAMINE [MI]EINECS 207-523-5
Molecular Weight
608.290
Molecular Weight
608.72
Molecule Formula
C37H40N2O6c37h40n2o6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Link Ingredient Id
4608.0
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.271