ITCMDBv1
IngredientID 13303

C09628

C15H26O

Back to Browse

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: 1Target: 9Links: 21
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13303
Core Entity Id
17955
Source Entity Count
1
Preferred Name
C09628
Name En
Pubchem Id
442347
Smiles Canonical
CC1=CC[C@]2(C)CC[C@@H](C(C)C)[C@]2(O)CC1
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
XZYQCFABZDVOPN-ILXRZTDVSA-N
Inchi
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
Isomeric Smiles
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
Cas Id
465-28-1
Ob Score
145.7400
Mol Logp
3.9200
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.6670
Polar Surface Area
20.2300
Molecular Volume
218.4900
Alogp
3.9350

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
C09628
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Carotol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C09628
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C09628
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C09628
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C09628
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carotol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carotol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carotol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carotol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
carotol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡萝卜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU LUO BO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Carrot Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-8-Daucen-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-8-Daucen-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Carotol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Isopropyl-6,8a-dimethyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulenol #
Role
alias
Source
SymMap_v2
Preferred
No
Name
3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,8a.alpha.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
3a.alpha.(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3.alpha.-isopropyl-6,8a.alpha.-dimethyl-, (+)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
465-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
465-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O5EB8
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAROTOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAROTOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3431
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3431
Role
alias
Source
HERB_v2
Preferred
No
Name
Carotol
Role
alias
Source
HERB_v2
Preferred
No
Name
Carotol, (+)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
NT5C9M36DE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NT5C9M36DE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NT5C9M36DE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NT5C9M36DE
Role
alias
Source
HERB_v2
Preferred
No
Name
XZYQCFABZDVOPN-RRFJBIMHSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5103852
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-Dauc-8-en-5.beta.-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Carotol川芎胡萝卜子HU LUO BO ZICHUAN XIONGCarrot Seed(+)-8-Daucen-5-ol(+)-Carotol(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol(3S,3aR,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol3-Isopropyl-6,8a-dimethyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulenol #3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,8a.alpha.)]-3a.alpha.(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3.alpha.-isopropyl-6,8a.alpha.-dimethyl-, (+)-465-28-1AC1O5EB8CAROTOL [MI]CHEBI:3431Carotol, (+)-NT5C9M36DEUNII-NT5C9M36DEXZYQCFABZDVOPN-RRFJBIMHSA-NZINC5103852cis-Dauc-8-en-5.beta.-ol8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
465-28-1
Herb
HBIN019207HBIN019765
Npass
NPC124323NPC205865
Tcmid
3216
Tcmsp
MOL002191MOL008692MOL010044
Sym Map
SMIT00490SMIT11118
Pub Chem
442347
Tcmbank
TCMBANKIN028039TCMBANKIN052689TCMBANKIN060000
Etcm Ingredient
C09628carotol
Itcmdb Generated
ITX-INGREDIENT-05D07C87FA24ITX-INGREDIENT-8A71DDB7C5B4ITX-INGREDIENT-A78A501957D0ITX-INGREDIENT-C6235388C428

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.28063
Jx
2.30147
Jy
2.32537
Bic
0.78673
Cic
0.71936
Phi
2.9425
Sic
0.82015
Log D
3.935
Sc 0
16
Sc 1
17
Sc 2
27
Type
Other ingredients
Alog P
3.935
Chi 0
11.9747
Chi 1
7.38946
Chi 2
7.54983
In Ch I
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
Mol Wt
222.372
Pmi X
80.432880.4411
Cas Id
465-28-1
Energy
36.5940.23
Sc 3 C
11
Sc 3 P
37
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2(O[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]C1([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC1=CCC2(CCC(C2(CC1)O)C(C)C)C
Zagreb
88
37 Flag
37
Chi 3 C
2.09571
Chi 3 P
6.35441
Chi V 0
11.2148
Chi V 1
6.7697
Chi V 2
6.6287
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
1.86121
Mol Log P
3.920000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.125
Chi 3 Ch
0
Dipole X
-0.00444-0.07234
Dipole Y
-0.052020.08899
Dipole Z
-0.02887-0.02897
Iac Mean
1.0872
In Ch Ikey
XZYQCFABZDVOPN-ILXRZTDVSA-N
Is Chiral
0
Ob Score
145.74145.7404144149.032149.032161149.0321614
Suppress
0
Tcm Name
川芎胡萝卜子
Admet Bbb
0.733
Chi V 3 C
1.72081
Chi V 3 P
5.27194
Es Sum D O
0
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.925360.92618
Jurs Rncg
0.39118
Jurs Rncs
11.316811.4007
Jurs Rpcg
0.99869
Jurs Rpcs
0
Jurs Rpsa
0.073810.07463
Jurs Sasa
390.467391.943
Jurs Tasa
361.323363.014
Jurs Tpsa
28.929529.1438
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
58.008958.0107
Shadow Xz
46.613846.6149
Shadow Yz
35.14635.1472
Shadow Nu
1.746651.74676
Tcm Name2
HU LUO BO ZI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1212.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Carotol.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
0.093640.09369
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
11.164
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.87022
Kappa 3 Am
1.76975
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.361
Es Sum Dss C
1.464
Es Sum S Ch3
9.029
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-390.467-391.943
Jurs Dpsa 3
29.582229.64
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.99406
Jurs Fnsa 3
-0.07548-0.07591
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
390.467391.943
Jurs Pnsa 2
-388.144-389.612
Jurs Pnsa 3
-29.5822-29.64
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
152.464153.62
Jurs Wnsa 2
-151.558-152.706
Jurs Wnsa 3
-11.5735-11.5946
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGCarrot Seed
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.51
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.098
Es Sum Sss Nh
0
Es Sum Ssss C
-0.297
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.935
Admet Ext Ppb
0.796205
Drug Likeness
0.667
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
0
Es Count Dds N
0
Es Count Ds Ch
1
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.796311.79637
Shadow Xyfrac
0.61699
Shadow Xzfrac
0.62382
Shadow Yzfrac
0.65295
Strain Energy
4.585.74
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
420.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.424311.4248
Shadow Ylength
8.229578.22968
Shadow Zlength
6.540536.54066
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
Molecular Savol
356.186
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.45431
Admet Solubility
-4.298
Canonical Smiles
CC1=CCC2(CCC(C2(CC1)O)C(C)C)C
Herb Alias Names
Carotol465-28-1(+)-Carotol(+)-8-Daucen-5-olNT5C9M36DECarotol, (+)-(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-olUNII-NT5C9M36DECAROTOL [MI]CHEBI:3431
Minimized Energy
30.8535.65
Molecular Weight
222.200
Molecular Volume
218.49218.83
Molecular Weight
222.366222.37
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.028
Admet Ext Hepatotoxic
-6.4278
Admet Unknown Alog P98
0
Molecular Surface Area
270
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.124
Admet Ext Ppb Applicability#Md
8.29176
Fda Maximum Daily Dose (Fdamdd)
0.0300.050
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.39721
Admet Ext Ppb Applicability#Mdpvalue
0.999918
Molecular Fractional Polar Surface Area
0.074
Admet Ext Hepatotoxic Applicability#Md
9.54065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.257269
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.21655
Quantitative Estimate Of Drug Likeness（Qed）
0.667