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: 3Ingredient: 1Target: 9Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39125
- Core Entity Id
- 70927
- Source Entity Count
- 1
- Preferred Name
- 18-hydroxycamptothecin
- Name En
- Pubchem Id
- 159549
- Smiles Canonical
- C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)C5(CCO)O)C(=O)N41
- Molecular Formula
- C20H16N2O5
- Molecular Weight
- 364.3570
- Inchikey
- CCBXXGSAGQNXHX-FQEVSTJZSA-N
- Inchi
- InChI=1S/C20H16N2O5/c23-6-5-20(26)14-8-16-17-12(7-11-3-1-2-4-15(11)21-17)9-22(16)18(24)13(14)10-27-19(20)25/h1-4,7-8,23,26H,5-6,9-10H2/t20-/m0/s1
- Isomeric Smiles
- C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)[C@@]5(CCO)O)C(=O)N41
- Cas Id
- Ob Score
- Mol Logp
- 1.0520
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5160
- Polar Surface Area
- 99.9600
- Molecular Volume
- 264.7900
- Alogp
- 0.3960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
18-Hydroxycamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
18-hydroxycamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18-hydroxycamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18-hydroxycamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(19S)-19-Hydroxy-19-(2-hydroxyethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(19S)-19-Hydroxy-19-(2-hydroxyethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
116139-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
116139-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-hydroxy-4-(2-hydroxyethyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-hydroxy-4-(2-hydroxyethyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-4-(2-hydroxyethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-4-(2-hydroxyethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80921926
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80921926
Role
alias
Source
itcmdb_public
Preferred
No
Name
蟋蟀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Camptotheac
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(19S)-19-Hydroxy-19-(2-hydroxyethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione116139-46-91H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-hydroxy-4-(2-hydroxyethyl)-, (S)-4-Hydroxy-4-(2-hydroxyethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dioneDTXSID80921926蟋蟀XI SHUCommon Camptotheac
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002135
Npass
NPC90909
Tcmid
9882
Pub Chem
159549
Tcmbank
TCMBANKIN002502TCMBANKIN052239
Etcm Ingredient
18-Hydroxycamptothecin
Itcmdb Generated
ITX-INGREDIENT-130BB231F0E0ITX-INGREDIENT-B98510389A3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20841
Jx
1.654
Jy
1.72662
Bic
0.78811
Cic
0.54647
Phi
3.36057
Sic
0.88507
Log D
0.671
Sc 0
27
Sc 1
31
Sc 2
48
Alog P
0.396
Chi 0
18.7588
Chi 1
13.025
Chi 2
12.3628
In Ch I
InChI=1S/C20H16N2O5/c23-6-5-20(26)14-8-16-17-12(7-11-3-1-2-4-15(11)21-17)9-22(16)18(24)13(14)10-27-19(20)25/h1-4,7-8,23,26H,5-6,9-10H2/t20-/m0/s1
Mol Wt
364.3570000000001
Pmi X
226.466
Energy
54.19
Sc 3 C
14
Sc 3 P
72
Smiles
C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)C5(CCO)O)C(=O)N41
Zagreb
158
Chi 3 C
2.25152
Chi 3 P
11.6153
Chi V 0
14.3061
Chi V 1
8.69424
Chi V 2
6.91192
Kappa 1
18.9927
Kappa 2
7.05295
Kappa 3
2.88888
Mol Log P
1.052
Sc 3 Ch
0
Alog P Mr
96.377
Chi 3 Ch
0
Dipole X
4.64415
Dipole Y
-5.92608
Dipole Z
-0.52823
Iac Mean
1.61119
In Ch Ikey
CCBXXGSAGQNXHX-FQEVSTJZSA-N
Is Chiral
0
Tcm Name
蟋蟀
Admet Bbb
-1.61
Chi V 3 C
0.99972
Chi V 3 P
5.37873
Es Sum D O
25.229
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
1
Iac Total
69.2812
Jurs Rasa
0.59862
Jurs Rncg
0.16443
Jurs Rncs
8.98552
Jurs Rpcg
0.24891
Jurs Rpcs
1.3226
Jurs Rpsa
0.40137
Jurs Sasa
526.928
Jurs Tasa
315.433
Jurs Tpsa
211.494
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
95.7055
Shadow Xz
50.7142
Shadow Yz
37.3335
Shadow Nu
2.81579
Tcm Name2
XI SHU
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4001.mol2
Reference
98
Chi V 3 Ch
0
Dipole Mag
7.54755
Es Sum Aa N
4.692
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.166
Es Sum Ss O
5.024
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3143
Kappa 2 Am
5.5617
Kappa 3 Am
2.16093
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.693
Es Sum Aa Nh
0
Es Sum Aaa C
1.789
Es Sum Aas C
1.574
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.639
Es Sum Dss C
-0.157
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.591
Jurs Dpsa 1
-225.503
Jurs Dpsa 3
83.6329
Jurs Fnsa 1
0.71397
Jurs Fnsa 2
-1.72035
Jurs Fnsa 3
-0.13746
Jurs Fpsa 1
0.28602
Jurs Fpsa 2
0.34256
Jurs Fpsa 3
0.02126
Jurs Pnsa 1
376.215
Jurs Pnsa 2
-906.499
Jurs Pnsa 3
-72.429
Jurs Ppsa 1
150.712
Jurs Ppsa 3
11.2039
Jurs Wnsa 1
198.238
Jurs Wnsa 2
-477.659
Jurs Wnsa 3
-38.1649
Jurs Wpsa 1
79.4145
Jurs Wpsa 3
5.90365
Num Pi Bonds
0
Tcm Name En
Common Camptotheac
Admet Psa 2 D
99.776
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.462
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-2.032
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
0.396
Admet Ext Ppb
-14.5163
Drug Likeness
0.516
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
Es Count S Ch3
0
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
4.15367
Shadow Xyfrac
0.56719
Shadow Xzfrac
0.62914
Shadow Yzfrac
0.62301
Strain Energy
37.31
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
364.106
Molecular Sasa
521.669
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0658
Shadow Ylength
11.1998
Shadow Zlength
5.35044
Admet Bbb Level
3
Isomeric Smiles
C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)[C@@]5(CCO)O)C(=O)N41
Molecular Savol
463.842
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.12901
Admet Solubility
-2.483
Canonical Smiles
C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)C5(CCO)O)C(=O)N41
Herb Alias Names
116139-46-91H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-hydroxy-4-(2-hydroxyethyl)-, (S)-DTXSID80921926(19S)-19-Hydroxy-19-(2-hydroxyethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione4-Hydroxy-4-(2-hydroxyethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Minimized Energy
16.88
Molecular Weight
364.110
Molecular Volume
264.79
Molecular Weight
364.351
Num Macro Chains
0
Molecular Formula
C20H16N2O5
Molecular Formula
C20H16N2O5
Molecular Formula
C20H16N2O5
Num Rotatable Bonds
2
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
156.714
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.609
Admet Ext Hepatotoxic
-0.138426
Admet Unknown Alog P98
0
Molecular Surface Area
334.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
99.96
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3
Admet Ext Ppb Applicability#Md
14.4959
Fda Maximum Daily Dose (Fdamdd)
0.848
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.2136
Admet Ext Ppb Applicability#Mdpvalue
0.00001
Molecular Fractional Polar Surface Area
0.298
Admet Ext Hepatotoxic Applicability#Md
14.8275
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.516