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: 12Ingredient: 1Reference: 2Target: 15Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13518
- Core Entity Id
- 18195
- Source Entity Count
- 1
- Preferred Name
- Camptothecin
- Name En
- Pubchem Id
- 24360
- Smiles Canonical
- CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Molecular Formula
- C20H16N2O4
- Molecular Weight
- 348.3580
- Inchikey
- VSJKWCGYPAHWDS-FQEVSTJZSA-N
- Inchi
- InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
- Isomeric Smiles
- CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0796
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5330
- Polar Surface Area
- 79.7300
- Molecular Volume
- 269.5900
- Alogp
- 1.7460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Camptothecin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Camptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Camptothecin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Camptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Camptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camptothecine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camptothecine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
喜树;马比木;蛇根草;硫球蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHU;MA BI MU;SHE GEN CAO;LIU QIU SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Camptotheac;Pittosporumlike Nothapodytes;Common Ophiorrhiza;Liukiu Ophiorrhiza*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Camptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Camptothecine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Camptothecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Camptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Camptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
20(S)-Camptothecine
Role
alias
Source
HERB_v2
Preferred
No
Name
20(S)-Camptothecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
21,22-Secocamptothecin-21-oic acid lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
21,22-Secocamptothecin-21-oic acid lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7689-03-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7689-03-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Campathecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Campathecin
Role
alias
Source
HERB_v2
Preferred
No
Name
camptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Camptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Camptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ehd
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
EHD
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Camptothecine喜树;马比木;蛇根草;硫球蛇根草XI SHU;MA BI MU;SHE GEN CAO;LIU QIU SHE GEN CAOCommon Camptotheac;Pittosporumlike Nothapodytes;Common Ophiorrhiza;Liukiu Ophiorrhiza*(+)-Camptothecin(+)-Camptothecine(S)-(+)-Camptothecin20(S)-Camptothecine21,22-Secocamptothecin-21-oic acid lactone7689-03-4Campathecind-CamptothecinEhd
Cross References
Trusted external identifiers retained for this final record.
Cas
7689-03-4
Herb
HBIN019519HBIN019520
Npass
NPC129909NPC61435
Tcmid
233463053
Tcmsp
MOL009830
Sym Map
SMIT14558SMIT10913
Tcm Id
197445989
Pub Chem
24360
Tcmbank
TCMBANKIN050729
Etcm Ingredient
CamptothecinEHD
Itcmdb Generated
ITX-INGREDIENT-889EB4341E67ITX-INGREDIENT-B1B4CAFE86BEITX-INGREDIENT-7FF4DA12AF96ITX-INGREDIENT-CE02979ECBF9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.2389
Jx
1.67933
Jy
1.74794
Bic
0.79922
Cic
0.46153
Phi
3.02174
Sic
0.9018
Log D
2.021
Sc 0
26
Sc 1
30
Sc 2
47
Type
Other ingredients
Alog P
1.746
Chi 0
18.0517
Chi 1
12.525
Chi 2
11.9663
In Ch I
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
Mol Wt
348.3580000000001
Pmi X
164.138
Energy
54.64
Sc 3 C
14
Sc 3 P
71
Smiles
c1([H])c([H])c(nc(C(=C([H])C([C@](C([H])([H])C([H])([H])[H])(O[H])C(=O)OC2([H])[H])=C2C3=O)N3C4([H])[H])c4c5[H])c5c([H])c1[H]
Zagreb
154
Chi 3 C
2.25152
Chi 3 P
11.5885
Chi V 0
14.1518
Chi V 1
8.58512
Chi V 2
6.79186
Kappa 1
18.0556
Kappa 2
6.51878
Kappa 3
2.62805
Mol Log P
2.079600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.492
Chi 3 Ch
0
Dipole X
-5.01703
Dipole Y
-1.73524
Dipole Z
1.38502
Iac Mean
1.57235
In Ch Ikey
VSJKWCGYPAHWDS-FQEVSTJZSA-N
Is Chiral
0
Suppress
0
Tcm Name
喜树;马比木;蛇根草;硫球蛇根草
Admet Bbb
-0.864
Chi V 3 C
0.99972
Chi V 3 P
5.41679
Es Sum D O
25.155
Es Sum T N
0
E Adj Equ
434.635
E Adj Mag
616.131
Hba Count
4
Hbd Count
0
Iac Total
66.0388
Jurs Rasa
0.69207
Jurs Rncg
0.17949
Jurs Rncs
5.88502
Jurs Rpcg
0.26256
Jurs Rpcs
1.33172
Jurs Rpsa
0.30792
Jurs Sasa
510.571
Jurs Tasa
353.353
Jurs Tpsa
157.218
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
92.2444
Shadow Xz
51.3687
Shadow Yz
33.8424
Shadow Nu
2.77452
Tcm Name2
XI SHU;MA BI MU;SHE GEN CAO;LIU QIU SHE GEN CAO
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/1127.mol2
Reference
1, 5, 6, 3807, 4527, 5159, 5338, 5457, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
5.48633
Es Sum Aa N
4.722
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.833
Es Sum Ss O
5.073
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4269
Kappa 2 Am
5.09275
Kappa 3 Am
1.94518
Num Hdonors
1
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
9.822
Es Sum Aa Nh
0
Es Sum Aaa C
1.857
Es Sum Aas C
1.677
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.73
Es Sum Dss C
0.377
Es Sum S Ch3
1.695
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.643
Jurs Dpsa 1
-285.469
Jurs Dpsa 3
64.3782
Jurs Fnsa 1
0.77955
Jurs Fnsa 2
-1.62774
Jurs Fnsa 3
-0.10712
Jurs Fpsa 1
0.22044
Jurs Fpsa 2
0.2502
Jurs Fpsa 3
0.01897
Jurs Pnsa 1
398.02
Jurs Pnsa 2
-831.072
Jurs Pnsa 3
-54.6908
Jurs Ppsa 1
112.551
Jurs Ppsa 3
9.6874
Jurs Wnsa 1
203.217
Jurs Wnsa 2
-424.321
Jurs Wnsa 3
-27.9235
Jurs Wpsa 1
57.4654
Jurs Wpsa 3
4.94611
Num Pi Bonds
0
Tcm Name En
Common Camptotheac;Pittosporumlike Nothapodytes;Common Ophiorrhiza;Liukiu Ophiorrhiza*
Admet Psa 2 D
78.96
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.452
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.79
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.746
Admet Ext Ppb
-15.359
Drug Likeness
0.533
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
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
16
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
4.11822
Shadow Xyfrac
0.59714
Shadow Xzfrac
0.61085
Shadow Yzfrac
0.60784
Strain Energy
32.61
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
348.111
Molecular Sasa
506.749
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2748
Shadow Ylength
10.1131
Shadow Zlength
5.50536
Admet Bbb Level
3
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
Molecular Savol
450.111
Molecule Weight
348.38
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.51538
Admet Solubility
-3.911
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
Herb Alias Names
7689-03-4Camptothecine(S)-(+)-CamptothecinCampathecin(+)-Camptothecin(+)-Camptothecined-Camptothecin20(S)-Camptothecine21,22-Secocamptothecin-21-oic acid lactone
Minimized Energy
22.03
Molecular Weight
348.110
Molecular Volume
269.59
Molecular Weight
348.352
Molecule Formula
C20H16N2O4
Num Macro Chains
0
Molecular Formula
C20H16N2O4
Molecular Formula
C20H16N2O4
Molecular Formula
C20H16N2O4
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
121.213
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.281
Admet Ext Hepatotoxic
0.551411
Admet Unknown Alog P98
0
Molecular Surface Area
324.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
79.73
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
14.6533
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5867
Admet Ext Ppb Applicability#Mdpvalue
4e-06
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
14.3529
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.533