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
- 34847
- Core Entity Id
- 41920
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose a
- Name En
- Pubchem Id
- 145865806
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
- Molecular Formula
- C62H76O35
- Molecular Weight
- 1381.2550
- Inchikey
- YFGGZRSNRSSQAZ-PWDIZTEBSA-N
- Inchi
- InChI=1S/C62H76O35/c1-27(67)83-24-39-51(86-29(3)69)53(92-58-48(79)46(77)43(74)36(21-64)87-58)50(81)60(89-39)93-54-52(91-42(73)18-13-31-11-16-35(71)33(19-31)20-63)40(25-84-28(2)68)90-61(55(54)94-59-49(80)47(78)44(75)37(22-65)88-59)97-62(26-85-41(72)17-12-30-9-14-34(70)15-10-30)56(45(76)38(23-66)96-62)95-57(82)32-7-5-4-6-8-32/h4-19,36-40,43-56,58-61,63-66,70-71,74-81H,20-26H2,1-3H3/b17-12+,18-13+
- Isomeric Smiles
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
- Cas Id
- 139682-01-2
- Ob Score
- Mol Logp
- -4.9138
- Num H Donors
- 14
- Num H Acceptors
- 35
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tenuifoliose A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tenuifoliose a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tenuifoliose a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
139682-01-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
139682-01-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228322
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228322
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
139682-01-2CHEBI:228322
Cross References
Trusted external identifiers retained for this final record.
Cas
139682-01-2
Herb
HBIN045900
Npass
NPC21549
Tcmid
20924
Sym Map
SMIT27050
Tcm Id
596
Pub Chem
145865806
Tcmbank
TCMBANKIN046810
Etcm Ingredient
Tenuifoliose A
Itcmdb Generated
ITX-INGREDIENT-47CDD07D3CADITX-INGREDIENT-EDD5363BAFD6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C62H76O35/c1-27(67)83-24-39-51(86-29(3)69)53(92-58-48(79)46(77)43(74)36(21-64)87-58)50(81)60(89-39)93-54-52(91-42(73)18-13-31-11-16-35(71)33(19-31)20-63)40(25-84-28(2)68)90-61(55(54)94-59-49(80)47(78)44(75)37(22-65)88-59)97-62(26-85-41(72)17-12-30-9-14-34(70)15-10-30)56(45(76)38(23-66)96-62)95-57(82)32-7-5-4-6-8-32/h4-19,36-40,43-56,58-61,63-66,70-71,74-81H,20-26H2,1-3H3/b17-12+,18-13+
Mol Wt
1381.255000000001
Cas Id
139682-01-2
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Mol Log P
-4.913799999999975
Version
v2
In Ch Ikey
YFGGZRSNRSSQAZ-PWDIZTEBSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20940.mol2
Reference
660, 2184
Num Hdonors
14
Drug Likeness
0.02
Num Hacceptors
35
Isomeric Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Herb Alias Names
139682-01-2CHEBI:228322
Molecular Weight
1378.440
Molecular Weight
1381.25
Molecular Formula
C63H78O34
Molecular Formula
C62H76O35
Molecular Formula
C62H76O35
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.020