ITCMDBv1
IngredientID 30763

Pseudolycorine

C16H19NO4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Experiment: 1Herb: 12Ingredient: 1Reference: 8Target: 12Links: 33
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30763
Core Entity Id
37374
Source Entity Count
1
Preferred Name
Pseudolycorine
Name En
Pubchem Id
443689
Smiles Canonical
COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)O
Molecular Formula
C16H19NO4
Molecular Weight
138.1220
Inchikey
CKAHWDNDUGDSLE-ARLBYUKCSA-N
Inchi
InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1
Isomeric Smiles
C1=CC(=C(C=C1C=O)O)O
Cas Id
139-85-5
Ob Score
38.3495
Mol Logp
0.7341
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4480
Polar Surface Area
60.6900
Molecular Volume
108.3800
Alogp
0.7410

Names

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

Name
Protocatechualdehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protocatechualdehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protocatechualdehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudolycorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudolycorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudolycorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
protocatechualdehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
protocatechualdehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pseudolycorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
139-85-5
Role
alias
Source
HERB_v2
Preferred
No
Name
139-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
29429-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
29429-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzenecarbonal
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzenecarbonal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxy-benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formyl-1,2-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Formyl-1,2-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formyl-1,2-dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Formyl-1,2-dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
82372-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
82372-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxy-3,12-didehydrogalanthan-1,2,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxy-3,12-didehydrogalanthan-1,2,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 3,4-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 3,4-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:32074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:32074
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 305489
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 305489
Role
alias
Source
itcmdb_public
Preferred
No
Name
PROTOCATECHUIC ALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PROTOCATECHUIC ALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
PSEUDOLYCORINE HYDROCHLORIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PSEUDOLYCORINE HYDROCHLORIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Rancinamycin IV
Role
alias
Source
HERB_v2
Preferred
No
Name
Rancinamycin IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-132036
Role
alias
Source
HERB_v2
Preferred
No
Name
TCMDC-132036
Role
alias
Source
itcmdb_public
Preferred
No
Name
psi-Lycorine
Role
alias
Source
HERB_v2
Preferred
No
Name
psi-Lycorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
石蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shorttube Lycoris
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Protocatechualdehyde丹蔘(鼠尾草)Salvia spp(1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol139-85-529429-03-63,4-Dihydroxybenzaldehyde3,4-Dihydroxybenzenecarbonal3,4-dihydroxy-benzaldehyde4-Formyl-1,2-benzenediol4-Formyl-1,2-dihydroxybenzene82372-67-69-Methoxy-3,12-didehydrogalanthan-1,2,10-triolBenzaldehyde, 3,4-dihydroxy-CHEBI:32074NSC 305489PROTOCATECHUIC ALDEHYDEPSEUDOLYCORINE HYDROCHLORIDERancinamycin IVTCMDC-132036psi-Lycorine8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal石蒜SHI SUANShorttube Lycoris

Cross References

Trusted external identifiers retained for this final record.

Cas
139-85-5
Hit
C0332
Herb
HBIN040905HBIN041057
Npass
NPC205167NPC278102
Tcmid
179541803623265249922591338421
Tcmsp
MOL001452
Sym Map
SMIT00460SMIT02374SMIT02463
Tcm Id
120621502194022351624972
Pub Chem
4436898768
Tcmbank
TCMBANKIN023727TCMBANKIN049041TCMBANKIN053460
Drug Bank
DB11268
Etcm Ingredient
Pseudolycorineprotocatechualdehyde
Itcmdb Generated
ITX-INGREDIENT-65E8159508AAITX-INGREDIENT-8FF51BECA7DBITX-INGREDIENT-A3CAF6A2690FITX-INGREDIENT-EEB4B98299C3

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.72192
Jx
2.95238
Jy
3.07337
Bic
0.73556
Cic
0.59999
Phi
2.01075
Sic
0.81938
Log D
0.727
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients,Metabolic ingredients
Alog P
0.741
Chi 0
7.56047
Chi 1
4.73638
Chi 2
4.04189
In Ch I
InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Mol Wt
138.122289.331
Pmi X
23.6055
Cas Id
139-85-5
Energy
14.07
Sc 3 C
3
Sc 3 P
15
Smiles
COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)Oc1([H])c([H])c(O[H])c(O[H])c([H])c1C([H])([H])O[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.67552
Chi 3 P
3.28413
Chi V 0
5.28079
Chi V 1
2.85502
Chi V 2
1.98118
C Count
7
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
Mol Log P
0.73409999999999980.9102999999999997
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.262
Chi 3 Ch
0
Dipole X
-0.40493
Dipole Y
0.32021
Dipole Z
0.0002
Iac Mean
1.48068
In Ch Ikey
CKAHWDNDUGDSLE-ARLBYUKCSA-NIBGBGRVKPALMCQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.3495259638.35
Suppress
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.913
Chi V 3 C
0.24695
Chi V 3 P
1.22239
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
3
Iac Total
26.6523
Jurs Rasa
0.50539
Jurs Rncg
0.31719
Jurs Rncs
14.6822
Jurs Rpcg
0.37472
Jurs Rpcs
2.71514
Jurs Rpsa
0.4946
Jurs Sasa
282.916
Jurs Tasa
142.984
Jurs Tpsa
139.933
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.6297
Shadow Xz
25.1117
Shadow Yz
16.6637
Shadow Nu
2.73466
Tcm Name2
SHI SUAN
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/protocatechualdehyde.mol2
Reference
4, 5,658
Chi V 3 Ch
0
Dipole Mag
0.51624
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
26.237
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.20989
Kappa 2 Am
2.78888
Kappa 3 Am
1.5467
Num Hdonors
23
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.185
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.207
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-175.679
Jurs Dpsa 3
58.8111
Jurs Fnsa 1
0.81047
Jurs Fnsa 2
-1.00064
Jurs Fnsa 3
-0.19321
Jurs Fpsa 1
0.18952
Jurs Fpsa 2
0.05139
Jurs Fpsa 3
0.01466
Jurs Pnsa 1
229.298
Jurs Pnsa 2
-283.095
Jurs Pnsa 3
-54.6612
Jurs Ppsa 1
53.6188
Jurs Ppsa 3
4.14982
Jurs Wnsa 1
64.872
Jurs Wnsa 2
-80.0922
Jurs Wnsa 3
-15.4646
Jurs Wpsa 1
15.1696
Jurs Wpsa 3
1.17405
Num Pi Bonds
0
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
62.446
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.132
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
0.741
Admet Ext Ppb
-8.40037
Drug Likeness
0.4480.665
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
0
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
35
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.64179
Shadow Xyfrac
0.68417
Shadow Xzfrac
0.79432
Shadow Yzfrac
0.76736
Strain Energy
14.96
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
140.047
Molecular Sasa
301.337
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.29801
Shadow Ylength
6.38683
Shadow Zlength
3.40006
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C=O)O)OCOC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O
Molecular Savol
266.298
Molecule Weight
138.13
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.1241
Admet Solubility
-0.048
Canonical Smiles
C1=CC(=C(C=C1C=O)O)OCOC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)O
Herb Alias Names
3,4-Dihydroxybenzaldehyde139-85-5PROTOCATECHUIC ALDEHYDERancinamycin IVBenzaldehyde, 3,4-dihydroxy-4-Formyl-1,2-dihydroxybenzene3,4-Dihydroxybenzenecarbonal3,4-dihydroxy-benzaldehyde4-Formyl-1,2-benzenediol
Minimized Energy
-0.89
Molecular Weight
140.050289.130
Molecular Volume
108.38
Molecular Weight
138.12140.137
Num Macro Chains
0
Molecular Formula
C16H19NO4C7H8O3
Molecular Formula
C7H6O3C7H8O3
Molecular Formula
C16H19NO4C7H6O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.398
Admet Ext Hepatotoxic
-4.21515
Admet Unknown Alog P98
0
Molecular Surface Area
145.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.408
Admet Ext Ppb Applicability#Md
6.83432
Fda Maximum Daily Dose (Fdamdd)
0.0130.925
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7172
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.416
Admet Ext Hepatotoxic Applicability#Md
6.34481
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00537
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999841
Quantitative Estimate Of Drug Likeness（Qed）
0.5000.665