ITCMDBv1
IngredientID 21020

Haplophyllidine

C18H23NO4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21020
Core Entity Id
26549
Source Entity Count
1
Preferred Name
Haplophyllidine
Name En
Pubchem Id
442910
Smiles Canonical
CC(=CCC1(C(CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C
Molecular Formula
C18H23NO4
Molecular Weight
317.3850
Inchikey
RNZIQNGNLJSLHV-KDOFPFPSSA-N
Inchi
InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1
Isomeric Smiles
CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C
Cas Id
Ob Score
Mol Logp
3.3415
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.8760
Polar Surface Area
64.7200
Molecular Volume
271.3100
Alogp
3.0890

Names

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

Name
Haplophyllidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Haplophyllidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Haplophyllidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
haplophyllidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18063-21-3
Role
alias
Source
HERB_v2
Preferred
No
Name
18063-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DMK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DMK
Role
alias
Source
itcmdb_public
Preferred
No
Name
BB_NC-0665
Role
alias
Source
HERB_v2
Preferred
No
Name
BB_NC-0665
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10692
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10692
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5618
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5618
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4779508
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4779508
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70332002
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70332002
Role
alias
Source
itcmdb_public
Preferred
No
Name
大叶芸香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE YUN XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Perforated Haplophyllum
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol18063-21-3AC1L9DMKBB_NC-0665C10692CHEBI:5618CHEMBL4779508DTXSID70332002大叶芸香DA YE YUN XIANG CAOPerforated Haplophyllum

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028791
Npass
NPC302763
Tcmid
9223
Tcm Id
247343865
Pub Chem
442910
Tcmbank
TCMBANKIN036513TCMBANKIN056047
Etcm Ingredient
Haplophyllidine
Itcmdb Generated
ITX-INGREDIENT-3C7F9D29AB17ITX-INGREDIENT-7AFAA868A1CD

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.17573
Jx
2.17486
Jy
2.28807
Bic
0.84286
Cic
0.34782
Phi
4.27237
Sic
0.9231
Log D
3.137
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
3.089
Chi 0
16.6125
Chi 1
11.03
Chi 2
9.93062
In Ch I
InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1
Mol Wt
317.385
Pmi X
185.384
Energy
55.38
Sc 3 C
11
Sc 3 P
54
Smiles
CC(=CCC1(C(CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C
Zagreb
124
Chi 3 C
1.82951
Chi 3 P
8.86096
Chi V 0
14.0499
Chi V 1
7.84294
Chi V 2
6.24532
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.01783
Mol Log P
3.341500000000002
Sc 3 Ch
0
Alog P Mr
87.531
Chi 3 Ch
0
Dipole X
5.84588
Dipole Y
-2.47163
Dipole Z
0.29891
Iac Mean
1.45615
In Ch Ikey
RNZIQNGNLJSLHV-KDOFPFPSSA-N
Is Chiral
0
Tcm Name
大叶芸香
Admet Bbb
-0.231
Chi V 3 C
1.00958
Chi V 3 P
4.65151
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
4
Hbd Count
1
Iac Total
66.9833
Jurs Rasa
0.82615
Jurs Rncg
0.20021
Jurs Rncs
6.34983
Jurs Rpcg
0.2324
Jurs Rpcs
1.9085
Jurs Rpsa
0.17384
Jurs Sasa
486.178
Jurs Tasa
401.658
Jurs Tpsa
84.5197
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
81.1312
Shadow Xz
53.6586
Shadow Yz
38.5422
Shadow Nu
2.03896
Tcm Name2
DA YE YUN XIANG CAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3717.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.35394
Es Sum Aa N
4.676
Es Sum Aa O
5.481
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.699
Es Sum Ss O
11.468
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1778
Kappa 2 Am
6.07405
Kappa 3 Am
2.48838
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.461
Es Sum Aa Nh
0
Es Sum Aaa C
1.364
Es Sum Aas C
2.482
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.071
Es Sum Dss C
1.173
Es Sum S Ch3
7.335
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-93.4562
Jurs Dpsa 3
46.97
Jurs Fnsa 1
0.59611
Jurs Fnsa 2
-1.16002
Jurs Fnsa 3
-0.07639
Jurs Fpsa 1
0.40388
Jurs Fpsa 2
0.31565
Jurs Fpsa 3
0.02022
Jurs Pnsa 1
289.817
Jurs Pnsa 2
-563.972
Jurs Pnsa 3
-37.1348
Jurs Ppsa 1
196.361
Jurs Ppsa 3
9.83522
Jurs Wnsa 1
140.903
Jurs Wnsa 2
-274.191
Jurs Wnsa 3
-18.0541
Jurs Wpsa 1
95.4663
Jurs Wpsa 3
4.78166
Num Pi Bonds
0
Tcm Name En
Perforated Haplophyllum
Admet Psa 2 D
62.491
Es Count Aa N
1
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.869
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.625
Es Sum Sss Nh
0
Es Sum Ssss C
-0.876
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.95
Admet Ext Ppb
1.74196
Drug Likeness
0.876
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
15
Organic Count
23
Rad Of Gyration
2.92486
Shadow Xyfrac
0.67261
Shadow Xzfrac
0.61555
Shadow Yzfrac
0.65151
Strain Energy
23.87
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
317.163
Molecular Sasa
523.569
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3318
Shadow Ylength
9.04756
Shadow Zlength
6.53853
Admet Bbb Level
2
Isomeric Smiles
CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C
Molecular Savol
455.639
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83893
Admet Solubility
-4.161
Canonical Smiles
CC(=CCC1(C(CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C
Herb Alias Names
18063-21-3(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-olDTXSID70332002C10692AC1L9DMK(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo(2,3-b)quinolin-7-olBB_NC-0665CHEBI:5618CHEMBL4779508
Minimized Energy
31.51
Molecular Weight
317.160
Molecular Volume
271.31
Molecular Weight
317.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H23NO4
Molecular Formula
C18H23NO4
Molecular Formula
C18H23NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
95.1787
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.396
Admet Ext Hepatotoxic
-2.71694
Admet Unknown Alog P98
0
Molecular Surface Area
346.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
64.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
14.3458
Fda Maximum Daily Dose (Fdamdd)
0.308
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.4876
Admet Ext Ppb Applicability#Mdpvalue
0.00002
Molecular Fractional Polar Surface Area
0.186
Admet Ext Hepatotoxic Applicability#Md
17.4727
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.876