ITCMDBv1
IngredientID 20974

Haemanthidine

C17H19NO5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20974
Core Entity Id
26498
Source Entity Count
1
Preferred Name
Haemanthidine
Name En
Pubchem Id
443678
Smiles Canonical
CO[C@]1(O)C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5
Molecular Formula
C17H19NO5
Molecular Weight
317.3410
Inchikey
ZSTPNQLNQBRLQF-MTJLQIHRSA-N
Inchi
InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16?,17+/m1/s1
Isomeric Smiles
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O
Cas Id
Ob Score
Mol Logp
0.6776
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.7420
Polar Surface Area
91.6200
Molecular Volume
252.1000
Alogp
0.2830

Names

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

Name
Haemanthidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Haemanthidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Haemanthidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Haemanthidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肝风草; 石蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN FENG CAO; SHI SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Autumn Zephyrlily; Shorttube Lycoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Hemanthidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aS,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9EZN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9EZN
Role
alias
Source
HERB_v2
Preferred
No
Name
C12174
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12174
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31662
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31662
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404212
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL404212
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70963613
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70963613
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemanthidine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

肝风草; 石蒜GAN FENG CAO; SHI SUANAutumn Zephyrlily; Shorttube Lycoris(-)-Hemanthidine(1S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol(3S,4aS,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diolAC1L9EZNC12174CHEBI:31662CHEMBL404212DTXSID70963613Hemanthidine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028734
Tcmid
9186
Pub Chem
443678
Tcmbank
TCMBANKIN054916
Etcm Ingredient
Haemanthidine
Itcmdb Generated
ITX-INGREDIENT-5055258AE52BITX-INGREDIENT-88A133660488

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16829
Jx
1.68715
Jy
1.7783
Bic
0.83365
Cic
0.41666
Phi
2.89809
Sic
0.90912
Log D
-1.278
Sc 0
24
Sc 1
28
Sc 2
46
Alog P
0.283
Chi 0
16.6899
Chi 1
11.4829
Chi 2
11.4397
In Ch I
InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16?,17+/m1/s1
Mol Wt
317.341
Pmi X
146.662
Energy
67.8
Sc 3 C
16
Sc 3 P
71
Smiles
c12c(OC([H])([H])O1)c([H])c3c([C@@]([C@]([H])(O[H])C4([H])[H])(C([H])=C([H])[C@@](O[H])(OC([H])([H])[H])C5([H])[H])[C@@]5([H])N4[C@@]3(O[H])[H])c2[H]
Zagreb
148
Chi 3 C
2.61433
Chi 3 P
10.9842
Chi V 0
13.1764
Chi V 1
8.02206
Chi V 2
6.91418
Kappa 1
16.1939
Kappa 2
5.26086
Kappa 3
2.01626
Mol Log P
0.6775999999999998
Sc 3 Ch
0
Alog P Mr
83.187
Chi 3 Ch
0
Dipole X
2.35112
Dipole Y
-3.63219
Dipole Z
2.48409
Iac Mean
1.5726
In Ch Ikey
ZSTPNQLNQBRLQF-MTJLQIHRSA-N
Is Chiral
0
Tcm Name
肝风草; 石蒜
Admet Bbb
-1.532
Chi V 3 C
1.25717
Chi V 3 P
5.94925
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.002
E Adj Mag
600.168
Hba Count
3
Hbd Count
2
Iac Total
67.6221
Jurs Rasa
0.59974
Jurs Rncg
0.15355
Jurs Rncs
5.92311
Jurs Rpcg
0.19365
Jurs Rpcs
0
Jurs Rpsa
0.40025
Jurs Sasa
463.523
Jurs Tasa
277.997
Jurs Tpsa
185.527
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
73.9117
Shadow Xz
57.3731
Shadow Yz
37.7682
Shadow Nu
2.16907
Tcm Name2
GAN FENG CAO; SHI SUAN
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/3698.mol2
Reference
6, 1719, 1720, 1721
Chi V 3 Ch
0
Dipole Mag
4.98912
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
32.2
Es Sum Ss O
16.12
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9758
Kappa 2 Am
4.64444
Kappa 3 Am
1.73344
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.636
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.743
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.421
Es Sum Dss C
0
Es Sum S Ch3
1.445
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.822
Jurs Dpsa 1
-74.6661
Jurs Dpsa 3
83.3602
Jurs Fnsa 1
0.58054
Jurs Fnsa 2
-1.47599
Jurs Fnsa 3
-0.14722
Jurs Fpsa 1
0.41945
Jurs Fpsa 2
0.40296
Jurs Fpsa 3
0.03262
Jurs Pnsa 1
269.095
Jurs Pnsa 2
-684.153
Jurs Pnsa 3
-68.2373
Jurs Ppsa 1
194.429
Jurs Ppsa 3
15.123
Jurs Wnsa 1
124.732
Jurs Wnsa 2
-317.121
Jurs Wnsa 3
-31.6296
Jurs Wpsa 1
90.1222
Jurs Wpsa 3
7.00986
Num Pi Bonds
0
Tcm Name En
Autumn Zephyrlily; Shorttube Lycoris
Admet Psa 2 D
92.589
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.731
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.849
Es Sum Sss Nh
0
Es Sum Ssss C
-2.107
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
0.283
Admet Ext Ppb
-1.14244
Drug Likeness
0.742
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
23
Organic Count
24
Rad Of Gyration
3.44887
Shadow Xyfrac
0.59464
Shadow Xzfrac
0.59629
Shadow Yzfrac
0.65909
Strain Energy
37.68
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
333.121
Molecular Sasa
470.504
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4465
Shadow Ylength
8.60388
Shadow Zlength
6.66019
Admet Bbb Level
3
Isomeric Smiles
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O
Molecular Savol
412.654
Num Atom Classes
24
Num Bridge Bonds
9
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.80315
Admet Solubility
-2.195
Canonical Smiles
COC1CC2C3(C=C1)C(CN2C(C4=CC5=C(C=C34)OCO5)O)O
Herb Alias Names
HemanthidineCHEMBL404212CHEBI:31662C12174(1S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol(3S,4aS,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diolAC1L9EZN(-)-HemanthidineDTXSID70963613
Minimized Energy
30.12
Molecular Weight
333.120
Molecular Volume
252.1
Molecular Weight
333.336
Num Macro Chains
0
Molecular Formula
C17H19NO6
Molecular Formula
C17H19NO6
Molecular Formula
C17H19NO5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
136.373
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.858
Admet Ext Hepatotoxic
-0.648813
Admet Unknown Alog P98
0
Molecular Surface Area
303.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
91.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
12.6224
Fda Maximum Daily Dose (Fdamdd)
0.994
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.7527
Admet Ext Ppb Applicability#Mdpvalue
0.01876
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
14.3072
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.492