ITCMDBv1
IngredientID 8000

(6s,7r,8e)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one

C16H20O3

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: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8000
Core Entity Id
12066
Source Entity Count
1
Preferred Name
(6s,7r,8e)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
Name En
Pubchem Id
10923274
Smiles Canonical
CC1CC(=O)C2=C(CC(=C)C=CC1OC)OC=C2C
Molecular Formula
C16H20O3
Molecular Weight
260.3330
Inchikey
KYVMPRMAGALGDM-CCJKYYKNSA-N
Inchi
InChI=1S/C16H20O3/c1-10-5-6-14(18-4)11(2)8-13(17)16-12(3)9-19-15(16)7-10/h5-6,9,11,14H,1,7-8H2,2-4H3/b6-5+/t11-,14-/m0/s1
Isomeric Smiles
C[C@H]1CC(=O)C2=C(CC(=C)/C=C/[C@@H]1OC)OC=C2C
Cas Id
Ob Score
36.0869
Mol Logp
3.4804
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.7760
Polar Surface Area
39.4400
Molecular Volume
228.0900
Alogp
2.8730

Names

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

Name
(6S,7R,8E)-7-Methoxy-3,6-Dimethyl-10-Methylidene-5,6,7,11-Tetrahydrocyclodeca[B]Furan-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6S,7R,8E)-7-Methoxy-3,6-Dimethyl-10-Methylidene-5,6,7,11-Tetrahydrocyclodeca[B]Furan-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6S,7R,8E)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S,7R,8E)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6s,7r,8e)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6s,7r,8e)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6S,7R,8E)-7-methoxy-3,6-dimethyl-10-methylene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL448134
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448134
Role
alias
Source
HERB_v2
Preferred
No
Name
MO YAO
Role
TCM_name_en
Source
TCMBank
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
Name
3-Methoxy-10-Methylenefuranogermacra-1- En-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-methoxy-10-methylenefuranogermacra-1- en-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxy-10-methylenefuranogermacra-1-en-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1E)-3-methoxy-8,12-epoxygermacra-1,7,10,11-tetraen-6-one
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6S,7R,8E)-7-methoxy-3,6-dimethyl-10-methylene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-oneCHEMBL448134MO YAO8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal3-Methoxy-10-Methylenefuranogermacra-1- En-6-One3-methoxy-10-methylenefuranogermacra-1-en-6-one(1E)-3-methoxy-8,12-epoxygermacra-1,7,10,11-tetraen-6-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012809HBIN008784
Tcmsp
MOL001173MOL001158
Sym Map
SMIT03633SMIT03626
Pub Chem
10923274131676054
Tcmbank
TCMBANKIN013699TCMBANKIN003648TCMBANKIN018347
Etcm Ingredient
(6S,7R,8E)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one3-methoxy-10-methylenefuranogermacra-1- en-6-one
Itcmdb Generated
ITX-INGREDIENT-39A3B4474EF7ITX-INGREDIENT-A54686A68F5FITX-INGREDIENT-CD6E56D9C78F

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.0374
Jx
2.33656
Jy
2.42596
Bic
0.86409
Cic
0.21052
Phi
4.05245
Sic
0.95044
Log D
2.873
Sc 0
19
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
2.873
Chi 0
13.9912
Chi 1
9.02407
Chi 2
8.16888
In Ch I
InChI=1S/C16H20O3/c1-10-5-6-14(18-4)11(2)8-13(17)16-12(3)9-19-15(16)7-10/h5-6,9,11,14H,1,7-8H2,2-4H3/b6-5+/t11-,14-/m0/s1
Mol Wt
260.333
Pmi X
119.559
Energy
68.97
Sc 3 C
7
Sc 3 P
36
Smiles
C([H])(=C([H])\C(=C([H])[H])C([H])([H])c(oc([H])c1C([H])([H])[H])c1C(=O)C([H])([H])[C@]2([H])C([H])([H])[H])/[C@]2([H])OC([H])([H])[H]
Zagreb
96
37 Flag
37
Chi 3 C
1.44022
Chi 3 P
6.65931
Chi V 0
11.7328
Chi V 1
6.51506
Chi V 2
5.21593
C Count
16
Kappa 1
15.39
Kappa 2
6.6352
Kappa 3
3.55555
Mol Log P
3.480420000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.291
Chi 3 Ch
0
Dipole X
0.12491
Dipole Y
-2.1618
Dipole Z
-1.1656
Iac Mean
1.30608
In Ch Ikey
KYVMPRMAGALGDM-CCJKYYKNSA-N
Is Chiral
0
Ob Score
36.08693536.0869352236.087
Suppress
0
Tcm Name
没药
Admet Bbb
0.12
Chi V 3 C
0.80978
Chi V 3 P
3.57957
Es Sum D O
12.414
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
3
Hbd Count
0
Iac Total
50.9372
Jurs Rasa
0.85819
Jurs Rncg
0.27516
Jurs Rncs
4.24549
Jurs Rpcg
0.33843
Jurs Rpcs
2.45221
Jurs Rpsa
0.1418
Jurs Sasa
433.694
Jurs Tasa
372.192
Jurs Tpsa
61.5019
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
74.3275
Shadow Xz
45.8051
Shadow Yz
34.5682
Shadow Nu
2.37441
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/rel-3R-methoxy-4Sfuranogermacra-1E,10(15)-dien-6-one.mol2
Chi V 3 Ch
0
Dipole Mag
2.45917
Es Sum Aa N
0
Es Sum Aa O
5.501
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.428
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8132
Kappa 2 Am
5.57413
Kappa 3 Am
2.86969
Num Hdonors
0
Num Chains
5
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
1.648
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.344
Es Sum Aas N
0
Es Sum D Ch2
4.001
Es Sum Dds N
0
Es Sum Ds Ch
3.933
Es Sum Dss C
1.04
Es Sum S Ch3
5.595
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.159
Jurs Dpsa 3
39.5558
Jurs Fnsa 1
0.63968
Jurs Fnsa 2
-0.87658
Jurs Fnsa 3
-0.07491
Jurs Fpsa 1
0.36031
Jurs Fpsa 2
0.17612
Jurs Fpsa 3
0.0163
Jurs Pnsa 1
277.426
Jurs Pnsa 2
-380.166
Jurs Pnsa 3
-32.4852
Jurs Ppsa 1
156.267
Jurs Ppsa 3
7.07058
Jurs Wnsa 1
120.318
Jurs Wnsa 2
-164.876
Jurs Wnsa 3
-14.0886
Jurs Wpsa 1
67.7722
Jurs Wpsa 3
3.06646
Num Pi Bonds
0
Tcm Name En
MO YAO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
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
1.026
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.065
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.873
Admet Ext Ppb
1.53322
Drug Likeness
0.776
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
14
Organic Count
19
Rad Of Gyration
2.63299
Shadow Xyfrac
0.63796
Shadow Xzfrac
0.70076
Shadow Yzfrac
0.70449
Strain Energy
13.84
Es Count Ss Ch2
2
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
260.141
Molecular Sasa
469.882
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
12.458
Shadow Ylength
9.35206
Shadow Zlength
5.24678
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC(=O)C2=C(CC(=C)/C=C/[C@@H]1OC)OC=C2C
Molecular Savol
410.153
Molecule Weight
260.36
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.04899
Admet Solubility
-4.164
Canonical Smiles
CC1CC(=O)C2=C(CC(=C)C=CC1OC)OC=C2C
Herb Alias Names
CHEMBL448134
Minimized Energy
55.13
Molecular Weight
260.140
Molecular Volume
228.09
Molecular Weight
260.36
Num Macro Chains
0
Molecular Formula
C16H20O3
Molecular Formula
C16H20O3
Molecular Formula
C16H20O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.25
Admet Ext Hepatotoxic
-1.70017
Admet Unknown Alog P98
0
Molecular Surface Area
293.18
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
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
14.7734
Fda Maximum Daily Dose (Fdamdd)
0.835
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.4149
Admet Ext Ppb Applicability#Mdpvalue
2e-06
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
15.2851
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.776