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
Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29043
- Core Entity Id
- 35467
- Source Entity Count
- 1
- Preferred Name
- Pancratistatin
- Name En
- Pubchem Id
- 441597
- Smiles Canonical
- C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
- Molecular Formula
- C14H15NO8
- Molecular Weight
- 325.2730
- Inchikey
- VREZDOWOLGNDPW-ALTGWBOUSA-N
- Inchi
- InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
- Isomeric Smiles
- C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O
- Cas Id
- 96203-70-2
- Ob Score
- 13.1340
- Mol Logp
- -2.2263
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3140
- Polar Surface Area
- 148.7100
- Molecular Volume
- 233.5800
- Alogp
- -1.9190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pancratistatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pancratistatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pancratistatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pancratistatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pancratistatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Pancratistatin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Pancratistatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3R,4R,4aS,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4GUM4B7K5B
Role
alias
Source
HERB_v2
Preferred
No
Name
4GUM4B7K5B
Role
alias
Source
itcmdb_public
Preferred
No
Name
96203-70-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
96203-70-2
Role
alias
Source
TCMBank
Preferred
No
Name
96203-70-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O8OET
Role
alias
Source
TCMBank
Preferred
No
Name
C08535
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7906
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7906
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_003105
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000573
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-349156
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-349156
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC349156
Role
alias
Source
TCMBank
Preferred
No
Name
Pancratistatine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pancratistatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMP1_000217
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4GUM4B7K5B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4GUM4B7K5B
Role
alias
Source
HERB_v2
Preferred
No
Name
pancratistatin
Role
alias
Source
TCMBank
Preferred
No
Name
风雨花;藏红花水芹;人参 ;鹅掌藤;洋常春藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG YU HUA;ZANG HONG HUA SE SHUI QIN;REN SHEN;E ZHANG TENG;YANG CHANG CHUN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosepink Zephyrlily;HemIock Waterdropwort;Ginseng ;Scandent Schefflera ;EngIish Ivy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Pancratistatin(1R,2S,3R,4R,4aS,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one4GUM4B7K5B96203-70-2AC1O8OETC08535CHEBI:7906NCI60_003105NCIMech_000573NSC-349156NSC349156PancratistatineSMP1_000217UNII-4GUM4B7K5B风雨花;藏红花水芹;人参 ;鹅掌藤;洋常春藤FENG YU HUA;ZANG HONG HUA SE SHUI QIN;REN SHEN;E ZHANG TENG;YANG CHANG CHUN TENGRosepink Zephyrlily;HemIock Waterdropwort;Ginseng ;Scandent Schefflera ;EngIish Ivy
Cross References
Trusted external identifiers retained for this final record.
Cas
96203-70-2
Herb
HBIN038757
Npass
NPC115343
Tcmid
16589
Tcmsp
MOL005379
Sym Map
SMIT07151SMIT17098
Pub Chem
441597
Tcmbank
TCMBANKIN019381TCMBANKIN054918
Etcm Ingredient
Pancratistatin
Itcmdb Generated
ITX-INGREDIENT-27EBCE4B5AF3ITX-INGREDIENT-F476318D8088
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
1.81923
Jy
1.93422
Bic
0.76238
Cic
0.7826
Phi
3.22196
Sic
0.82699
Log D
-1.957
Sc 0
23
Sc 1
26
Sc 2
41
Alog P
-1.919
Chi 0
16.4637
Chi 1
10.9136
Chi 2
10.5815
In Ch I
InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
Mol Wt
325.2730000000001
Pmi X
161.627
Cas Id
96203-70-2
Energy
64.44
Sc 3 C
12
Sc 3 P
62
Smiles
C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
Zagreb
134
Chi 3 C
1.99508
Chi 3 P
10.1299
Chi V 0
11.7094
Chi V 1
7.10082
Chi V 2
5.91058
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
-2.226300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.866
Chi 3 Ch
0
Dipole X
6.77748
Dipole Y
-6.14676
Dipole Z
-2.9452
Iac Mean
1.67144
In Ch Ikey
VREZDOWOLGNDPW-ALTGWBOUSA-N
Is Chiral
0
Ob Score
13.13413.1343927913.134393
Suppress
1
Tcm Name
风雨花;藏红花水芹;人参 ;鹅掌藤;洋常春藤
Chi V 3 C
0.89943
Chi V 3 P
4.72507
Es Sum D O
12.297
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
6
Iac Total
63.5149
Jurs Rasa
0.32122
Jurs Rncg
0.12317
Jurs Rncs
4.01217
Jurs Rpcg
0.18194
Jurs Rpcs
1.62597
Jurs Rpsa
0.67877
Jurs Sasa
447.374
Jurs Tasa
143.708
Jurs Tpsa
303.666
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
77.6459
Shadow Xz
45.6855
Shadow Yz
31.0216
Shadow Nu
2.52225
Tcm Name2
FENG YU HUA;ZANG HONG HUA SE SHUI QIN;REN SHEN;E ZHANG TENG;YANG CHANG CHUN TENG
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/6612.mol2
Reference
658, 1804, 1805, 1806, 1807
Chi V 3 Ch
0
Dipole Mag
9.61202
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
50.397
Es Sum Ss O
10.312
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9681
Kappa 2 Am
4.95086
Kappa 3 Am
1.89553
Num Hdonors
6
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.438
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.072
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.675
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.461
Es Sum Sss N
0
Jurs Dpsa 1
-181.695
Jurs Dpsa 3
121.937
Jurs Fnsa 1
0.70306
Jurs Fnsa 2
-2.22369
Jurs Fnsa 3
-0.23407
Jurs Fpsa 1
0.29693
Jurs Fpsa 2
0.40193
Jurs Fpsa 3
0.03849
Jurs Pnsa 1
314.535
Jurs Pnsa 2
-994.82
Jurs Pnsa 3
-104.716
Jurs Ppsa 1
132.839
Jurs Ppsa 3
17.2206
Jurs Wnsa 1
140.715
Jurs Wnsa 2
-445.057
Jurs Wnsa 3
-46.8473
Jurs Wpsa 1
59.4289
Jurs Wpsa 3
7.70407
Num Pi Bonds
0
Tcm Name En
Rosepink Zephyrlily;HemIock Waterdropwort;Ginseng ;Scandent Schefflera ;EngIish Ivy
Admet Psa 2 D
152.048
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.118
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.045
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-1.919
Admet Ext Ppb
-6.99626
Drug Likeness
0.314
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
8
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.34738
Shadow Xyfrac
0.64558
Shadow Xzfrac
0.66161
Shadow Yzfrac
0.65056
Strain Energy
35.53
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
325.08
Molecular Sasa
449.75
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1972
Shadow Ylength
9.11345
Shadow Zlength
5.23228
Admet Bbb Level
4
Isomeric Smiles
C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O
Molecular Savol
397.355
Molecule Weight
325.3
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.28172
Admet Solubility
-0.703
Canonical Smiles
C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
Herb Alias Names
96203-70-2Pancratistatine(+)-Pancratistatin4GUM4B7K5BNSC-349156(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-oneUNII-4GUM4B7K5BCHEBI:7906NSC 349156
Minimized Energy
28.91
Molecular Weight
325.080
Molecular Volume
233.58
Molecular Weight
325.27
Num Macro Chains
0
Molecular Formula
C14H15NO8
Molecular Formula
C14H15NO8
Molecular Formula
C14H15NO8
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7151.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
248.147
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.261
Admet Ext Hepatotoxic
2.53614
Admet Unknown Alog P98
0
Molecular Surface Area
275.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
148.71
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.551
Admet Ext Ppb Applicability#Md
13.9439
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4076
Admet Ext Ppb Applicability#Mdpvalue
0.000134
Molecular Fractional Polar Surface Area
0.539
Admet Ext Hepatotoxic Applicability#Md
12.3813
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000032
Quantitative Estimate Of Drug Likeness（Qed）
0.314