ITCMDBv1
IngredientID 24276

Launobine

C18H17NO4

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24276
Core Entity Id
30169
Source Entity Count
1
Preferred Name
Launobine
Name En
Pubchem Id
177134
Smiles Canonical
COC1=C(C2=C(CC3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
Molecular Formula
C18H17NO4
Molecular Weight
311.3370
Inchikey
JIFBCUOVFPCZEW-NSHDSACASA-N
Inchi
InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
Cas Id
Ob Score
Mol Logp
2.5394
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.8470
Polar Surface Area
59.9500
Molecular Volume
238.0400
Alogp
2.5730

Names

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

Name
Launobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Launobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Launobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
launobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Launobine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Launobine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20497-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
20497-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174971
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174971
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516862
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516862
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10942669
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10942669
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norbulbocapnine
Role
alias
Source
HERB_v2
Preferred
No
Name
Norbulbocapnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
钓樟根皮;月桂叶;枕材
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO ZHANG GEN PI;YUE GUI ZI;ZHEN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Spicebush Root-bark;Grecian LaureI Fruit ;Pungent Litse
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Launobine(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-12-ol20497-21-6CHEBI:174971CHEMBL516862DTXSID10942669Norbulbocapnine钓樟根皮;月桂叶;枕材DIAO ZHANG GEN PI;YUE GUI ZI;ZHEN CAILargeleaf Spicebush Root-bark;Grecian LaureI Fruit ;Pungent Litse

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032747
Npass
NPC53601
Tcmid
12559
Pub Chem
1771345318956
Tcmbank
TCMBANKIN018844TCMBANKIN053391
Etcm Ingredient
Launobine
Itcmdb Generated
ITX-INGREDIENT-199BE3D4D44EITX-INGREDIENT-441A9BDFA283

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.70813
Jx
1.82802
Jy
1.90549
Bic
0.73509
Cic
0.81542
Phi
2.88955
Sic
0.81973
Log D
2.544
Sc 0
23
Sc 1
27
Sc 2
41
Alog P
2.573
Chi 0
15.5517
Chi 1
11.2752
Chi 2
10.3742
In Ch I
InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1
Mol Wt
311.337
Pmi X
207.9
Energy
54.97
Sc 3 C
10
Sc 3 P
63
Smiles
COC1=C(C2=C(CC3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
Zagreb
136
Chi 3 C
1.49519
Chi 3 P
9.87828
Chi V 0
12.8098
Chi V 1
7.85587
Chi V 2
6.16953
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.21718
Mol Log P
2.5394
Sc 3 Ch
0
Alog P Mr
84.655
Chi 3 Ch
0
Dipole X
-0.00426
Dipole Y
-2.41809
Dipole Z
0.28951
Iac Mean
1.50829
In Ch Ikey
JIFBCUOVFPCZEW-NSHDSACASA-N
Is Chiral
0
Tcm Name
钓樟根皮;月桂叶;枕材
Admet Bbb
-0.315
Chi V 3 C
0.72813
Chi V 3 P
5.04385
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
3
Hbd Count
2
Iac Total
60.3316
Jurs Rasa
0.78776
Jurs Rncg
0.19153
Jurs Rncs
4.72003
Jurs Rpcg
0.21948
Jurs Rpcs
10.5493
Jurs Rpsa
0.21223
Jurs Sasa
446.402
Jurs Tasa
351.662
Jurs Tpsa
94.74
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
82.1902
Shadow Xz
43.1093
Shadow Yz
33.413
Shadow Nu
2.79475
Tcm Name2
DIAO ZHANG GEN PI;YUE GUI ZI;ZHEN CAI
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4831.mol2
Reference
6, 1751, 1752
Chi V 3 Ch
0
Dipole Mag
2.43535
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.738
Es Sum Ss O
16.679
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6583
Kappa 2 Am
4.86589
Kappa 3 Am
1.79551
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.946
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.572
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.568
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.587
Es Sum Sss N
0
Jurs Dpsa 1
-131.935
Jurs Dpsa 3
49.3224
Jurs Fnsa 1
0.64777
Jurs Fnsa 2
-1.20956
Jurs Fnsa 3
-0.07948
Jurs Fpsa 1
0.35222
Jurs Fpsa 2
0.25454
Jurs Fpsa 3
0.03101
Jurs Pnsa 1
289.169
Jurs Pnsa 2
-539.947
Jurs Pnsa 3
-35.4795
Jurs Ppsa 1
157.234
Jurs Ppsa 3
13.843
Jurs Wnsa 1
129.086
Jurs Wnsa 2
-241.034
Jurs Wnsa 3
-15.8381
Jurs Wpsa 1
70.1894
Jurs Wpsa 3
6.17953
Num Pi Bonds
0
Tcm Name En
Largeleaf Spicebush Root-bark;Grecian LaureI Fruit ;Pungent Litse
Admet Psa 2 D
60.416
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.985
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.253
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.573
Admet Ext Ppb
-0.614107
Drug Likeness
0.847
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
23
Rad Of Gyration
2.9037
Shadow Xyfrac
0.61913
Shadow Xzfrac
0.6957
Shadow Yzfrac
0.70343
Strain Energy
39.59
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
311.116
Molecular Sasa
493.12
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1596
Shadow Ylength
10.0877
Shadow Zlength
4.70869
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
Molecular Savol
434.107
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.49214
Admet Solubility
-4.447
Canonical Smiles
COC1=C(C2=C(CC3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
Herb Alias Names
20497-21-6(+)-LaunobineNorbulbocapnine(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol(+)-Launobine(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-12-olCHEMBL516862DTXSID10942669CHEBI:174971
Minimized Energy
15.38
Molecular Weight
311.120
Molecular Volume
238.04
Molecular Weight
311.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
85.3323
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.32
Admet Ext Hepatotoxic
3.71246
Admet Unknown Alog P98
0
Molecular Surface Area
284.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
59.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
9.52354
Fda Maximum Daily Dose (Fdamdd)
0.922
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5203
Admet Ext Ppb Applicability#Mdpvalue
0.975686
Molecular Fractional Polar Surface Area
0.211
Admet Ext Hepatotoxic Applicability#Md
9.49225
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008048
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.234433
Quantitative Estimate Of Drug Likeness（Qed）
0.847