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: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17587
- Core Entity Id
- 22719
- Source Entity Count
- 1
- Preferred Name
- Dracorhodin
- Name En
- Pubchem Id
- 69509
- Smiles Canonical
- CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
- Molecular Formula
- C17H14O3
- Molecular Weight
- 266.2960
- Inchikey
- UCZJPQIEFFTIEV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3
- Isomeric Smiles
- CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7286
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7090
- Polar Surface Area
- 35.5300
- Molecular Volume
- 207.1700
- Alogp
- 2.4990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dracorhodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dracorhodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dracorhodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dracorhodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dracorhodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Methoxy-6-methyl-2-phenyl-7H-chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-6-methyl-2-phenyl-7H-chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-6-methyl-2-phenylchromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-6-methyl-2-phenylchromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
643-56-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
643-56-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-1-Benzopyran-7-one, 5-methoxy-6-methyl-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-1-Benzopyran-7-one, 5-methoxy-6-methyl-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. 75210
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75210
Role
alias
Source
itcmdb_public
Preferred
No
Name
C4TSX5M53X
Role
alias
Source
HERB_v2
Preferred
No
Name
C4TSX5M53X
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20214526
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20214526
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 234485
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-234485
Role
alias
Source
itcmdb_public
Preferred
No
Name
血竭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
dragon's blood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Quinoidal base
Role
alias
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
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Methoxy-6-methyl-2-phenyl-7H-chromen-7-one5-methoxy-6-methyl-2-phenylchromen-7-one643-56-17H-1-Benzopyran-7-one, 5-methoxy-6-methyl-2-phenyl-C.I. 75210C4TSX5M53XDTXSID20214526NSC 234485NSC-234485血竭dragon's bloodQuinoidal base8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024466
Npass
NPC5472
Tcmid
24105
Sym Map
SMIT23677
Pub Chem
69509
Tcmbank
TCMBANKIN026883TCMBANKIN057799
Etcm Ingredient
dracorhodin
Itcmdb Generated
ITX-INGREDIENT-3E3156BE2DEAITX-INGREDIENT-CCCA20473A47ITX-INGREDIENT-A7946CC07BF5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
1.99473
Jy
2.06857
Bic
0.77119
Cic
0.53774
Phi
3.22126
Sic
0.87557
Log D
2.499
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
2.499
Chi 0
14.1125
Chi 1
9.7027
Chi 2
8.53936
In Ch I
InChI=1S/C17H14O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3
Mol Wt
266.296
Pmi X
86.3437
Energy
28.53
Sc 3 C
7
Sc 3 P
43
Smiles
CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
Zagreb
106
37 Flag
37
Chi 3 C
1.20031
Chi 3 P
7.66708
Chi V 0
11.3435
Chi V 1
6.37346
Chi V 2
4.61043
C Count
17
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
2.9789
Mol Log P
3.728620000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
81.659
Chi 3 Ch
0
Dipole X
1.28608
Dipole Y
-4.8274
Dipole Z
-0.00046
Iac Mean
1.33614
In Ch Ikey
UCZJPQIEFFTIEV-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
血竭
Admet Bbb
0.062
Chi V 3 C
0.5083
Chi V 3 P
3.36618
Es Sum D O
11.92
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
45.429
Jurs Rasa
0.85931
Jurs Rncg
0.25855
Jurs Rncs
3.04735
Jurs Rpcg
0.31517
Jurs Rpcs
2.28372
Jurs Rpsa
0.14068
Jurs Sasa
443.246
Jurs Tasa
380.887
Jurs Tpsa
62.3591
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
78.5889
Shadow Xz
40.3734
Shadow Yz
23.2013
Shadow Nu
4.16301
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/血竭/structure/dracorhodin.mol2
Chi V 3 Ch
0
Dipole Mag
4.99577
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
11.17
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7862
Kappa 2 Am
5.03868
Kappa 3 Am
2.20984
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.78
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.973
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.329
Es Sum Dss C
3.174
Es Sum S Ch3
3.317
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-177.084
Jurs Dpsa 3
38.0992
Jurs Fnsa 1
0.69975
Jurs Fnsa 2
-0.94237
Jurs Fnsa 3
-0.07082
Jurs Fpsa 1
0.30024
Jurs Fpsa 2
0.17749
Jurs Fpsa 3
0.01514
Jurs Pnsa 1
310.165
Jurs Pnsa 2
-417.697
Jurs Pnsa 3
-31.3882
Jurs Ppsa 1
133.081
Jurs Ppsa 3
6.711
Jurs Wnsa 1
137.479
Jurs Wnsa 2
-185.143
Jurs Wnsa 3
-13.9127
Jurs Wpsa 1
58.9876
Jurs Wpsa 3
2.97462
Num Pi Bonds
0
Tcm Name En
dragon's blood
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
2.499
Admet Ext Ppb
-0.590077
Drug Likeness
0.709
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
6
Es Count S Ch3
2
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
14
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.78129
Shadow Xyfrac
0.64755
Shadow Xzfrac
0.83881
Shadow Yzfrac
0.79586
Strain Energy
19.23
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
266.094
Molecular Sasa
457.183
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1553
Shadow Ylength
8.57357
Shadow Zlength
3.40025
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
Molecular Savol
404.671
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82797
Admet Solubility
-3.891
Canonical Smiles
CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
Herb Alias Names
643-56-15-Methoxy-6-methyl-2-phenyl-7H-chromen-7-one5-methoxy-6-methyl-2-phenylchromen-7-oneC.I. 75210C4TSX5M53X7H-1-Benzopyran-7-one, 5-methoxy-6-methyl-2-phenyl-NSC 234485NSC-234485DTXSID20214526
Minimized Energy
9.3
Molecular Weight
266.090
Molecular Volume
207.17
Molecular Weight
266.29 g/mol
Num Macro Chains
0
Molecular Formula
C17H14O3
Molecular Formula
C17H14O3
Molecular Formula
C17H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.651
Admet Ext Hepatotoxic
-2.64234
Admet Unknown Alog P98
0
Molecular Surface Area
269.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
11.0659
Fda Maximum Daily Dose (Fdamdd)
0.119
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9704
Admet Ext Ppb Applicability#Mdpvalue
0.452513
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
10.1745
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.06081
Quantitative Estimate Of Drug Likeness（Qed）
0.709