Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 12Target: 12Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15306
- Core Entity Id
- 20180
- Source Entity Count
- 1
- Preferred Name
- Costunolide
- Name En
- Pubchem Id
- 12304109
- Smiles Canonical
- C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CC[C@@H]12
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- HRYLQFBHBWLLLL-AHNJNIBGSA-N
- Inchi
- InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
- Isomeric Smiles
- C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
- Cas Id
- 553-21-9
- Ob Score
- 29.0700
- Mol Logp
- 3.5508
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3630
- Polar Surface Area
- 26.3000
- Molecular Volume
- 205.4500
- Alogp
- 4.0220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Costunolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Costunolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Costunolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Costunolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
costunolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-costunolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-costunolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
553-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
553-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3900
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3900
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL86416
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL86416
Role
alias
Source
HERB_v2
Preferred
No
Name
Costunlide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Costunlide
Role
alias
Source
HERB_v2
Preferred
No
Name
Costunolid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Costunolid
Role
alias
Source
HERB_v2
Preferred
No
Name
Costus lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Costus lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木香MU XIANG(+)-costunolide(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one553-21-9CHEBI:3900CHEMBL86416CostunlideCostunolidCostus lactone5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
553-21-9
Herb
HBIN021599
Npass
NPC58522
Tcmid
4128
Tcmsp
MOL010825
Sym Map
SMIT11810SMIT14772
Tcm Id
5455
Pub Chem
123041095281437536755953808585458201556919643624373164
Tcmbank
TCMBANKIN034753
Etcm Ingredient
Costunolide
Itcmdb Generated
ITX-INGREDIENT-209C9A094437ITX-INGREDIENT-E67F74423C96
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.19202
Jy
2.25007
Bic
0.78468
Cic
0.58823
Phi
3.62645
Sic
0.85608
Log D
4.022
Sc 0
17
Sc 1
18
Sc 2
25
Alog P
4.022
Chi 0
12.4138
Chi 1
8.07538
Chi 2
7.45033
In Ch I
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
Mol Wt
232.3229999999999
Pmi X
112.405
Cas Id
553-21-9
Energy
109.08
Sc 3 C
6
Sc 3 P
31
Smiles
O1C(=O)C(=C([H])[H])[C@@]2([H])[C@]1([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C2([H])[H]
Zagreb
86
37 Flag
37
Chi 3 C
1.30825
Chi 3 P
5.94471
Chi V 0
10.6614
Chi V 1
6.30379
Chi V 2
5.1425
C Count
15
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
3.26326
Mol Log P
3.550800000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.946
Chi 3 Ch
0
Dipole X
2.39195
Dipole Y
-3.44381
Dipole Z
0.28453
Iac Mean
1.23534
In Ch Ikey
HRYLQFBHBWLLLL-AHNJNIBGSA-N
Is Chiral
0
Ob Score
29.0729.07033256
Suppress
1
Tcm Name
木香
Admet Bbb
0.674
Chi V 3 C
0.74839
Chi V 3 P
3.6794
Es Sum D O
11.559
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.81233
Jurs Rncg
0.26086
Jurs Rncs
5.42249
Jurs Rpcg
0.67906
Jurs Rpcs
4.42831
Jurs Rpsa
0.18766
Jurs Sasa
399.009
Jurs Tasa
324.128
Jurs Tpsa
74.8804
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
62.6411
Shadow Xz
39.7811
Shadow Yz
38.2534
Shadow Nu
1.78956
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/木香/structure/costunolide.mol2
Chi V 3 Ch
0
Dipole Mag
4.20263
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
0
Es Sum Ss O
5.38
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3107
Kappa 2 Am
5.00782
Kappa 3 Am
2.75197
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.872
Es Sum Dds N
0
Es Sum Ds Ch
4.41
Es Sum Dss C
3.135
Es Sum S Ch3
4.27
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.873
Jurs Dpsa 3
38.1088
Jurs Fnsa 1
0.93341
Jurs Fnsa 2
-1.08834
Jurs Fnsa 3
-0.08747
Jurs Fpsa 1
0.06658
Jurs Fpsa 2
0.02833
Jurs Fpsa 3
0.00804
Jurs Pnsa 1
372.441
Jurs Pnsa 2
-434.254
Jurs Pnsa 3
-34.8983
Jurs Ppsa 1
26.5679
Jurs Ppsa 3
3.21053
Jurs Wnsa 1
148.607
Jurs Wnsa 2
-173.271
Jurs Wnsa 3
-13.9247
Jurs Wpsa 1
10.6008
Jurs Wpsa 3
1.28103
Num Pi Bonds
0
Tcm Name En
MU XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.121
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.082
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.022
Admet Ext Ppb
3.27612
Drug Likeness
0.363
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
2
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
1.99533
Shadow Xyfrac
0.61745
Shadow Xzfrac
0.69574
Shadow Yzfrac
0.67478
Strain Energy
76.29
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
436.889
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.1155
Shadow Ylength
10.0292
Shadow Zlength
5.65251
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
Molecular Savol
378.355
Molecule Weight
232.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.443906
Admet Solubility
-5.114
Canonical Smiles
CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C
Herb Alias Names
553-21-9(+)-costunolideCostunlideCostunolidCostus lactoneCHEMBL86416CHEBI:3900(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Minimized Energy
32.79
Molecular Weight
232.150
Molecular Volume
205.45
Molecular Weight
232.318
Molecule Formula
C15H20O2
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11810.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.566
Admet Ext Hepatotoxic
-10.8618
Admet Unknown Alog P98
0
Molecular Surface Area
256.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
12.1044
Fda Maximum Daily Dose (Fdamdd)
0.631
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4111
Admet Ext Ppb Applicability#Mdpvalue
0.07455
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
11.5278
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.061981
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001013
Quantitative Estimate Of Drug Likeness（Qed）
0.363