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Herb: 7Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32076
- Core Entity Id
- 38842
- Source Entity Count
- 1
- Preferred Name
- Rotundone
- Name En
- Pubchem Id
- 5321003
- Smiles Canonical
- C=C(C)[C@@H]1CCC[C@H](C)C2=C(C1)[C@@H](C)CC2=O
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- NUWMTBMCSQWPDG-SDDRHHMPSA-N
- Inchi
- InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 17.0700
- Molecular Volume
- 221.5700
- Alogp
- 4.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-rotundone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-rotundone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rotundone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rotundone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rotundone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Rotundone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Rotundone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
18374-76-0
Role
alias
Source
HERB_v2
Preferred
No
Name
18374-76-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,6,7,8-Hexahydro-3alpha,8alpha-dimethyl-5alpha-(1-methylethenyl)azulene-1(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,6,7,8-Hexahydro-3alpha,8alpha-dimethyl-5alpha-(1-methylethenyl)azulene-1(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Fema No. 4867
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fema No. 4867
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaia-1(5),11-dien-2-one, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaia-1(5),11-dien-2-one, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
U33H52BQ0P
Role
alias
Source
HERB_v2
Preferred
No
Name
U33H52BQ0P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U33H52BQ0P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U33H52BQ0P
Role
alias
Source
itcmdb_public
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.
(-)-rotundone沉香Aquilaria agallochaCHEN XIANG(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one18374-76-03,4,5,6,7,8-Hexahydro-3alpha,8alpha-dimethyl-5alpha-(1-methylethenyl)azulene-1(2H)-one3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-Fema No. 4867Guaia-1(5),11-dien-2-one, (-)-U33H52BQ0PUNII-U33H52BQ0P5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042487
Npass
NPC22922
Tcmid
1894342922
Sym Map
SMIT17500
Tcm Id
1080
Pub Chem
5321003
Tcmbank
TCMBANKIN031386TCMBANKIN060463
Etcm Ingredient
(-)-rotundone
Itcmdb Generated
ITX-INGREDIENT-5997BD617548ITX-INGREDIENT-FDB786EFE0BC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.3215
Jy
2.34088
Bic
0.79666
Cic
0.58823
Phi
3.55524
Sic
0.85608
Log D
4.448
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
4.448
Chi 0
12.577
Chi 1
8.0029
Chi 2
7.57946
In Ch I
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
Mol Wt
218.3399999999999
Pmi X
101.901
Energy
40.29
Sc 3 C
7
Sc 3 P
34
Smiles
C12=C([C@@]([H])(C([H])([H])[H])C([H])([H])C1=O)C([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]
Zagreb
88
37 Flag
37
Chi 3 C
1.4543
Chi 3 P
6.03509
Chi V 0
11.3829
Chi V 1
6.9185
Chi V 2
6.04661
C Count
16
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
Mol Log P
3.904200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.553
Chi 3 Ch
0
Dipole X
-0.23229
Dipole Y
-3.5065
Dipole Z
-0.44846
Iac Mean
1.11269
In Ch Ikey
NUWMTBMCSQWPDG-SDDRHHMPSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.947
Chi V 3 C
1.0031
Chi V 3 P
4.57856
Es Sum D O
12.09
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
45.6205
Jurs Rasa
0.90304
Jurs Rncg
0.32323
Jurs Rncs
12.8837
Jurs Rpcg
0.90452
Jurs Rpcs
5.89861
Jurs Rpsa
0.09695
Jurs Sasa
411.084
Jurs Tasa
371.226
Jurs Tpsa
39.8584
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.2522
Shadow Xz
41.2465
Shadow Yz
34.6747
Shadow Nu
2.00154
Tcm Name2
Aquilaria agallocha
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-rotundone.mol2
Chi V 3 Ch
0
Dipole Mag
3.54267
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
12.6029
Kappa 2 Am
4.79567
Kappa 3 Am
2.38394
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
1
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
4.12
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
4.346
Es Sum S Ch3
6.577
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-330.897
Jurs Dpsa 3
31.8536
Jurs Fnsa 1
0.90246
Jurs Fnsa 2
-0.82221
Jurs Fnsa 3
-0.07359
Jurs Fpsa 1
0.09753
Jurs Fpsa 2
0.01716
Jurs Fpsa 3
0.00389
Jurs Pnsa 1
370.991
Jurs Pnsa 2
-337.997
Jurs Pnsa 3
-30.2513
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
1.60228
Jurs Wnsa 1
152.508
Jurs Wnsa 2
-138.945
Jurs Wnsa 3
-12.4358
Jurs Wpsa 1
16.4817
Jurs Wpsa 3
0.65867
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
17.3
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
5.481
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.549
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.448
Admet Ext Ppb
0.34232
Drug Likeness
0.61
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
4
Es Count S Ch3
3
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
1.9326
Shadow Xyfrac
0.64721
Shadow Xzfrac
0.63641
Shadow Yzfrac
0.66791
Strain Energy
9.76
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.183
Molecular Sasa
441.747
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3895
Shadow Ylength
9.1233
Shadow Zlength
5.69035
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C
Molecular Savol
377.785
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.823351
Admet Solubility
-5.443
Canonical Smiles
CC1CCC(CC2=C1C(=O)CC2C)C(=C)C
Herb Alias Names
18374-76-0Fema No. 4867U33H52BQ0PUNII-U33H52BQ0PGuaia-1(5),11-dien-2-one, (-)-(-)-Rotundone(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-3,4,5,6,7,8-Hexahydro-3alpha,8alpha-dimethyl-5alpha-(1-methylethenyl)azulene-1(2H)-one
Minimized Energy
30.53
Molecular Weight
218.170
Molecular Volume
221.57
Molecular Weight
232.361
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C16H24O
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.71
Admet Ext Hepatotoxic
-6.49206
Admet Unknown Alog P98
0
Molecular Surface Area
266.98
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.098
Admet Ext Ppb Applicability#Md
9.07829
Fda Maximum Daily Dose (Fdamdd)
0.109
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.59631
Admet Ext Ppb Applicability#Mdpvalue
0.995437
Molecular Fractional Polar Surface Area
0.063
Admet Ext Hepatotoxic Applicability#Md
9.08755
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.202245
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.413312
Quantitative Estimate Of Drug Likeness（Qed）
0.612