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: 2Ingredient: 1Target: 19Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21768
- Core Entity Id
- 27382
- Source Entity Count
- 1
- Preferred Name
- Hydroxycamptothecin
- Name En
- Pubchem Id
- 14440697
- Smiles Canonical
- CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
- Molecular Formula
- C20H16N2O5
- Molecular Weight
- 364.3570
- Inchikey
- HAWSQZCWOQZXHI-FQEVSTJZSA-N
- Inchi
- InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
- Isomeric Smiles
- CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7852
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4990
- Polar Surface Area
- 99.9600
- Molecular Volume
- 279.5400
- Alogp
- 1.5040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Hydroxycamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Hydroxycamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-hydroxycamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-hydroxycamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxycamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydroxycamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxycamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
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
Name
(4S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-10-Hydroxycamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-10-Hydroxycamptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Hydroxy camptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Hydroxy camptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-camptothecin
Role
alias
Source
TCMBank
Preferred
No
Name
10-hydroxycamptothecine
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxycamptothecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
19685-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
19685-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecin, hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecin, hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxycamptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxycamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxycamptothecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxycamptothecine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-Hydroxycamptothecin蟋蟀XI SHUCommon Camptotheac(4S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione(S)-10-Hydroxycamptothecin(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione10-Hydroxy camptothecin10-hydroxy-camptothecin10-hydroxycamptothecine19685-09-7Camptothecin, hydroxy-Hydroxycamptothecine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000135HBIN029707
Npass
NPC151781
Tcmid
31166374049881
Tcm Id
9430
Pub Chem
1444069797226
Tcmbank
TCMBANKIN010211TCMBANKIN042424
Drug Bank
DB12385
Etcm Ingredient
10-Hydroxycamptothecin
Itcmdb Generated
ITX-INGREDIENT-4AA90192386FITX-INGREDIENT-B63FFB69F5E9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.28248
Jx
1.66441
Jy
1.73654
Bic
0.80198
Cic
0.4724
Phi
3.21644
Sic
0.90064
Log D
1.643
Sc 0
27
Sc 1
31
Sc 2
49
Alog P
1.504
Chi 0
18.9219
Chi 1
12.9189
Chi 2
12.6001
In Ch I
InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
Mol Wt
364.357
Pmi X
164.375
Energy
55.01
Sc 3 C
15
Sc 3 P
73
Smiles
c1([H])c([H])c(nc(C(=C([H])C([C@@](O[H])(C([H])([H])C([H])([H])[H])C(=O)OC2([H])[H])=C2C3=O)N3C4([H])[H])c4c5[H])c5c([H])c1O[H]
Zagreb
160
Chi 3 C
2.54019
Chi 3 P
11.924
Chi V 0
14.5217
Chi V 1
8.71941
Chi V 2
6.97616
Kappa 1
18.9927
Kappa 2
6.76801
Kappa 3
2.81028
Mol Log P
1.7852
Sc 3 Ch
0
Alog P Mr
96.186
Chi 3 Ch
0
Dipole X
-7.57744
Dipole Y
-5.20292
Dipole Z
1.28247
Iac Mean
1.61119
In Ch Ikey
HAWSQZCWOQZXHI-FQEVSTJZSA-N
Is Chiral
0
Tcm Name
喜树蟋蟀
Admet Bbb
-1.268
Chi V 3 C
1.07426
Chi V 3 P
5.49115
Es Sum D O
25.177
Es Sum T N
0
E Adj Equ
456.698
E Adj Mag
648.242
Hba Count
4
Hbd Count
1
Iac Total
69.2812
Jurs Rasa
0.60558
Jurs Rncg
0.16124
Jurs Rncs
5.28661
Jurs Rpcg
0.24633
Jurs Rpcs
1.24939
Jurs Rpsa
0.39441
Jurs Sasa
530.043
Jurs Tasa
320.988
Jurs Tpsa
209.054
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
95.6185
Shadow Xz
54.7727
Shadow Yz
33.8855
Shadow Nu
2.99551
Tcm Name2
XI SHU
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4002.mol2/TCM_database/2007_3d_all/09882.mol2
Reference
4, 6584658
Chi V 3 Ch
0
Dipole Mag
9.28076
Es Sum Aa N
4.652
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.528
Es Sum Ss O
5.059
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3143
Kappa 2 Am
5.32318
Kappa 3 Am
2.09974
Num Hdonors
2
Num Chains
5
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
6.796
Es Sum Aa Nh
0
Es Sum Aaa C
1.47
Es Sum Aas C
1.64
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.686
Es Sum Dss C
0.162
Es Sum S Ch3
1.673
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.587
Jurs Dpsa 1
-290.932
Jurs Dpsa 3
79.2961
Jurs Fnsa 1
0.77444
Jurs Fnsa 2
-1.80009
Jurs Fnsa 3
-0.13042
Jurs Fpsa 1
0.22555
Jurs Fpsa 2
0.27287
Jurs Fpsa 3
0.01918
Jurs Pnsa 1
410.487
Jurs Pnsa 2
-954.122
Jurs Pnsa 3
-69.1251
Jurs Ppsa 1
119.555
Jurs Ppsa 3
10.171
Jurs Wnsa 1
217.576
Jurs Wnsa 2
-505.725
Jurs Wnsa 3
-36.6393
Jurs Wpsa 1
63.3695
Jurs Wpsa 3
5.39107
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
0.307
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.826
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
1.504
Admet Ext Ppb
-16.6013
Drug Likeness
0.499
Es Count Aa Ch
4
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
5
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
4.15637
Shadow Xyfrac
0.57193
Shadow Xzfrac
0.60327
Shadow Yzfrac
0.60714
Strain Energy
33.09
Es Count Ss Ch2
3
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
516.385
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4916
Shadow Ylength
10.1375
Shadow Zlength
5.50541
Admet Bbb Level
3
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
Molecular Savol
459.243
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.01922
Admet Solubility
-3.527
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
Herb Alias Names
19685-09-7(S)-10-HydroxycamptothecinHydroxycamptothecin10-hydroxycamptothecine10-Hydroxy camptothecinHydroxycamptothecineCamptothecin, hydroxy-(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione(4S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Minimized Energy
21.92
Molecular Weight
364.110
Molecular Volume
279.54
Molecular Weight
364.351364.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H16N2O5
Molecular Formula
C20H16N2O5
Molecular Formula
C20H16N2O5
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
156.714
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.752
Admet Ext Hepatotoxic
0.298069
Admet Unknown Alog P98
0
Molecular Surface Area
336.06
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
0.303
Admet Ext Ppb Applicability#Md
15.3198
Fda Maximum Daily Dose (Fdamdd)
0.931
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4552
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.297
Admet Ext Hepatotoxic Applicability#Md
14.5855
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.499