Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13929
- Core Entity Id
- 18651
- Source Entity Count
- 1
- Preferred Name
- Cathayanon a
- Name En
- Pubchem Id
- 637411
- Smiles Canonical
- CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
- Molecular Formula
- C40H36O12
- Molecular Weight
- 708.7160
- Inchikey
- VUMCPXPDRABAGL-HCAFVXMDSA-N
- Inchi
- InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1
- Isomeric Smiles
- CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@]6([C@@](O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2502
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cathayanon A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cathayanon A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cathayanon a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cathayanon a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
华桑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA SANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Mulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5aS,10aR)-4-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aS,10aR)-4-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Cathayanon B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cathayanon b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cathayanon b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5As,10aR)-4-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华桑HUA SANGChinese Mulberry(5aS,10aR)-4-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-oneCathayanon B(5As,10aR)-4-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019959HBIN019960
Npass
NPC238859NPC49812
Tcmid
33243325
Pub Chem
63741110032722
Tcmbank
TCMBANKIN042985TCMBANKIN043834
Etcm Ingredient
Cathayanon ACathayanon B
Itcmdb Generated
ITX-INGREDIENT-3DE775FBACA1ITX-INGREDIENT-AB74DF26927C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1
Mol Wt
708.7160000000001
Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
Mol Log P
6.250200000000012
In Ch Ikey
VUMCPXPDRABAGL-HCAFVXMDSA-N
Tcm Name
华桑
Tcm Name2
HUA SANG
Mol2 Path
/TCM_database/2007_3d_all/03324.mol2
Reference
5169
Num Hdonors
8
Tcm Name En
Chinese Mulberry
Drug Likeness
0.082
Num Hacceptors
12
Isomeric Smiles
CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@]6([C@@](O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
Canonical Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
Herb Alias Names
(5aS,10aR)-4-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Molecular Weight
708.220
Molecular Weight
708.7 g/mol
Molecular Formula
C40H36O12
Molecular Formula
C40H36O12
Molecular Formula
C40H36O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.082