Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36319
- Core Entity Id
- 43562
- Source Entity Count
- 1
- Preferred Name
- Vaticanol c
- Name En
- Vaticanol C
- Pubchem Id
- 101053432
- Smiles Canonical
- C1=CC(=CC=C1C2C3C(C4=C(C2C5=C3C6=C(C=C5O)OC(C6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)OC(C9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
- Molecular Formula
- C56H42O12
- Molecular Weight
- 906.9400
- Inchikey
- DTAYOOZOCCYGJM-UTFSVEQESA-N
- Inchi
- InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44-,45-,46-,51-,52+,55+,56+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H]3[C@@H](C4=C([C@@H]2C5=C3C6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)O[C@H]([C@@H]9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.4322
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vaticanol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vaticanol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vaticanol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4R,5R,11R,12S,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo(10.9.1.02,10.03,7.013,21.014,18)docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,5R,11R,12S,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo(10.9.1.02,10.03,7.013,21.014,18)docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
287101-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
287101-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50362646
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50362646
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1224887
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1224887
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4R,5R,11R,12S,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo(10.9.1.02,10.03,7.013,21.014,18)docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol287101-84-2BDBM50362646CHEMBL1224887
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047770
Npass
NPC287881
Tcmid
22340
Pub Chem
10105343249866362
Tcmbank
TCMBANKIN042919
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44-,45-,46-,51-,52+,55+,56+/m1/s1
Mol Wt
906.9400000000004
Smiles
C1=CC(=CC=C1C2C3C(C4=C(C2C5=C3C6=C(C=C5O)OC(C6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)OC(C9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
Mol Log P
10.43219999999998
In Ch Ikey
DTAYOOZOCCYGJM-UTFSVEQESA-N
Mol2 Path
/TCM_database/2007_3d_all/22356.mol2
Reference
3950
Num Hdonors
10
Drug Likeness
0.075
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H]3[C@@H](C4=C([C@@H]2C5=C3C6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)O[C@H]([C@@H]9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
Canonical Smiles
C1=CC(=CC=C1C2C3C(C4=C(C2C5=C3C6=C(C=C5O)OC(C6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)OC(C9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
Herb Alias Names
CHEMBL1224887(1R,4R,5R,11R,12S,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo(10.9.1.02,10.03,7.013,21.014,18)docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol(1R,4R,5R,11R,12S,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diolBDBM50362646287101-84-2
Molecular Weight
906.9 g/mol
Molecular Formula
C56H42O12
Molecular Formula
C56H42O12
Num Rotatable Bonds
6