Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12588
- Core Entity Id
- 17162
- Source Entity Count
- 1
- Preferred Name
- Beta-ylangene
- Name En
- Pubchem Id
- 25244198
- Smiles Canonical
- C=C1CC[C@]2(C)[C@@]3(C)[C@@H](C(C)C)CC[C@]2(C)[C@@H]13
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- UPVZPMJSRSWJHQ-KYRRZXGASA-N
- Inchi
- InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1
- Isomeric Smiles
- CC(C)C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2709
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5590
- Polar Surface Area
- 0.0000
- Molecular Volume
- 234.6100
- Alogp
- 4.6350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-ylangene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-ylangene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-ylangene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-ylangene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20479-06-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20479-06-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501037132
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501037132
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈Artemisia capillariesVirgate wormwood herb20479-06-5DTXSID5010371324.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018354
Tcmid
34342
Tcm Id
6234
Pub Chem
25244198
Tcmbank
TCMBANKIN006713
Etcm Ingredient
beta-ylangene
Itcmdb Generated
ITX-INGREDIENT-013C0EC94629ITX-INGREDIENT-6134082D80C8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41041
Jx
2.10915
Jy
2.10915
Bic
0.78909
Cic
0.67704
Phi
2.08682
Sic
0.83436
Log D
4.635
Sc 0
17
Sc 1
19
Sc 2
34
Alog P
4.635
Chi 0
12.6378
Chi 1
7.78834
Chi 2
8.41508
In Ch I
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1
Mol Wt
204.3569999999999
Pmi X
85.281
Energy
76.82
Sc 3 C
16
Sc 3 P
56
Smiles
[C@]12(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C3([H])[H])[C@](C([H])([H])[H])([C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@]23C([H])([H])[H]
Zagreb
106
37 Flag
37
Chi 3 C
2.50313
Chi 3 P
8.0003
Chi V 0
12.2676
Chi V 1
7.46519
Chi V 2
8.01271
C Count
17
Kappa 1
12.0554
Kappa 2
3.11418
Kappa 3
1
Mol Log P
4.270900000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.645
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.95645
In Ch Ikey
UPVZPMJSRSWJHQ-KYRRZXGASA-N
Is Chiral
0
Tcm Name
茵陈
Admet Bbb
1.279
Chi V 3 C
2.4006
Chi V 3 P
7.59028
Es Sum D O
0
Es Sum T N
0
E Adj Equ
251.992
E Adj Mag
413.947
Hba Count
0
Hbd Count
0
Iac Total
43.0406
Jurs Rasa
1
Jurs Rncg
0.12707
Jurs Rncs
7.27385
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
405.039
Jurs Tasa
405.039
Jurs Tpsa
0
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
56.9431
Shadow Xz
49.4449
Shadow Yz
37.3666
Shadow Nu
1.42375
Tcm Name2
Artemisia capillaries
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/beta-ylangene.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8093
Kappa 2 Am
3.00406
Kappa 3 Am
0.95641
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
4.43
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.573
Es Sum S Ch3
12.593
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-405.039
Jurs Dpsa 3
24.0946
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.7826
Jurs Fnsa 3
-0.05949
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
405.039
Jurs Pnsa 2
-316.982
Jurs Pnsa 3
-24.0946
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
164.057
Jurs Wnsa 2
-128.39
Jurs Wnsa 3
-9.75927
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.56
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.558
Es Sum Sss Nh
0
Es Sum Ssss C
1.699
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.635
Admet Ext Ppb
2.61734
Drug Likeness
0.559
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
0
Es Count Dss C
1
Es Count S Ch3
5
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
0
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
1.88578
Shadow Xyfrac
0.70391
Shadow Xzfrac
0.63742
Shadow Yzfrac
0.65765
Strain Energy
5.06
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
232.219
Molecular Sasa
408.466
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.509
Shadow Ylength
7.69761
Shadow Zlength
7.3812
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C
Molecular Savol
344.231
Num Atom Classes
16
Num Bridge Bonds
12
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.289841
Admet Solubility
-6.037
Canonical Smiles
CC(C)C1CCC2(C3C1C2C(=C)CC3)C
Herb Alias Names
20479-06-5DTXSID501037132
Minimized Energy
71.76
Molecular Weight
232.220
Molecular Volume
234.61
Molecular Weight
232.404
Num Macro Chains
0
Molecular Formula
C17H28
Molecular Formula
C17H28
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
4
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.407
Admet Ext Hepatotoxic
-3.48236
Admet Unknown Alog P98
0
Molecular Surface Area
283.67
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.01818
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6563
Admet Ext Ppb Applicability#Mdpvalue
0.999986
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.52732
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00068
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.692336
Quantitative Estimate Of Drug Likeness（Qed）
0.555