Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 12Target: 13Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13781
- Core Entity Id
- 18488
- Source Entity Count
- 1
- Preferred Name
- Carnosol
- Name En
- Pubchem Id
- 442009
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- XUSYGBPHQBWGAD-PJSUUKDQSA-N
- Inchi
- InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
- Cas Id
- 5957-80-2
- Ob Score
- 14.9590
- Mol Logp
- 4.2869
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5950
- Polar Surface Area
- 66.7600
- Molecular Volume
- 283.6600
- Alogp
- 4.3870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carnosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carnosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carnosol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carnosol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
carnosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
483O455CKD
Role
alias
Source
HERB_v2
Preferred
No
Name
483O455CKD
Role
alias
Source
itcmdb_public
Preferred
No
Name
5957-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5957-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CARNOSOL [HSDB]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CARNOSOL [HSDB]
Role
alias
Source
HERB_v2
Preferred
No
Name
CARNOSOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CARNOSOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7122
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 7122
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7680
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 7680
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02752467
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02752467
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrosalvin
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrosalvin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-483O455CKD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-483O455CKD
Role
alias
Source
itcmdb_public
Preferred
No
Name
carnosol
Role
alias
Source
TCMBank
Preferred
No
Name
迷迭香; 甘西鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI DIE XIANG; GAN XI SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosemary; Przewalsk Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
483O455CKD5957-80-2CARNOSOL [HSDB]CARNOSOL [MI]CCRIS 7122HSDB 7680MFCD02752467PicrosalvinUNII-483O455CKD迷迭香; 甘西鼠尾草MI DIE XIANG; GAN XI SHU WEI CAORosemary; Przewalsk Sage
Cross References
Trusted external identifiers retained for this final record.
Cas
5957-80-2
Herb
HBIN019759
Npass
NPC84786
Tcmid
3206
Tcmsp
MOL007087
Sym Map
SMIT08594
Tcm Id
1017010171
Pub Chem
442009
Tcmbank
TCMBANKIN000050TCMBANKIN055350
Etcm Ingredient
Carnosol
Itcmdb Generated
ITX-INGREDIENT-897ACEDFE0FBITX-INGREDIENT-1624F55DC306
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91829
Jx
1.97961
Jy
2.03809
Bic
0.7909
Cic
0.66666
Phi
3.31908
Sic
0.85459
Log D
4.387
Sc 0
24
Sc 1
27
Sc 2
45
Type
Other ingredients
Alog P
4.387
Chi 0
17.4388
Chi 1
11.198
Chi 2
11.6911
In Ch I
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
Mol Wt
330.424
Pmi X
148.503
Cas Id
5957-80-2
Energy
46.4
Sc 3 C
17
Sc 3 P
68
Smiles
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O
Zagreb
144
Chi 3 C
3.05973
Chi 3 P
10.2944
Chi V 0
14.8488
Chi V 1
9.00151
Chi V 2
8.77766
Kappa 1
17.4156
Kappa 2
5.49728
Kappa 3
2.19809
Mol Log P
4.286900000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.855
Chi 3 Ch
0
Dipole X
-1.8718
Dipole Y
2.84043
Dipole Z
1.49239
Iac Mean
1.31085
In Ch Ikey
XUSYGBPHQBWGAD-PJSUUKDQSA-N
Is Chiral
0
Ob Score
14.95914.95925614.95925619
Suppress
0
Tcm Name
迷迭香; 甘西鼠尾草
Admet Bbb
0.128
Chi V 3 C
2.27186
Chi V 3 P
6.74296
Es Sum D O
12.929
Es Sum T N
0
E Adj Equ
393.089
E Adj Mag
584.267
Hba Count
2
Hbd Count
2
Iac Total
65.5428
Jurs Rasa
0.74413
Jurs Rncg
0.1975
Jurs Rncs
6.47539
Jurs Rpcg
0.40584
Jurs Rpcs
0.49011
Jurs Rpsa
0.25586
Jurs Sasa
478.748
Jurs Tasa
356.251
Jurs Tpsa
122.497
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
76.6858
Shadow Xz
56.1934
Shadow Yz
39.2916
Shadow Nu
1.65157
Tcm Name2
MI DIE XIANG; GAN XI SHU WEI CAO
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1202.mol2
Reference
6, 4538
Chi V 3 Ch
0
Dipole Mag
3.71469
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
21.412
Es Sum Ss O
5.763
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2499
Kappa 2 Am
4.90205
Kappa 3 Am
1.913
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.95
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.107
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.212
Es Sum S Ch3
8.397
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-415.468
Jurs Dpsa 3
58.5703
Jurs Fnsa 1
0.93391
Jurs Fnsa 2
-1.69258
Jurs Fnsa 3
-0.11551
Jurs Fpsa 1
0.06608
Jurs Fpsa 2
0.04438
Jurs Fpsa 3
0.00683
Jurs Pnsa 1
447.108
Jurs Pnsa 2
-810.319
Jurs Pnsa 3
-55.299
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
3.27127
Jurs Wnsa 1
214.052
Jurs Wnsa 2
-387.939
Jurs Wnsa 3
-26.4743
Jurs Wpsa 1
15.1476
Jurs Wpsa 3
1.56611
Num Pi Bonds
0
Tcm Name En
Rosemary; Przewalsk Sage
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.501
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.069
Es Sum Sss Nh
0
Es Sum Ssss C
-0.783
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.387
Admet Ext Ppb
0.539233
Drug Likeness
0.595
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
4
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
19
Organic Count
24
Rad Of Gyration
2.70505
Shadow Xyfrac
0.7184
Shadow Xzfrac
0.5356
Shadow Yzfrac
0.60792
Strain Energy
28.71
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
330.183
Molecular Sasa
500.611
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1634
Shadow Ylength
8.10919
Shadow Zlength
7.97022
Admet Bbb Level
1
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
Molecular Savol
432.715
Molecule Weight
330.46
Num Atom Classes
22
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.2995
Admet Solubility
-5.408
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O
Herb Alias Names
5957-80-2PicrosalvinUNII-483O455CKDCCRIS 7122HSDB 7680483O455CKDCARNOSOL [HSDB]CARNOSOL [MI]MFCD02752467
Minimized Energy
17.69
Molecular Weight
330.180
Molecular Volume
283.66
Molecular Weight
330.42
Num Macro Chains
0
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
2
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.272
Admet Ext Hepatotoxic
-4.46768
Admet Unknown Alog P98
0
Molecular Surface Area
340.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.24
Admet Ext Ppb Applicability#Md
10.1137
Fda Maximum Daily Dose (Fdamdd)
0.756
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4232
Admet Ext Ppb Applicability#Mdpvalue
0.875437
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
8.77534
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009785
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.571344
Quantitative Estimate Of Drug Likeness（Qed）
0.595