Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34857
- Core Entity Id
- 41931
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose j
- Name En
- Pubchem Id
- 145865805
- 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)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
- Molecular Formula
- C59H72O33
- Molecular Weight
- 1309.1920
- Inchikey
- IMBDWRYPYUQSAB-KLCVKJMQSA-N
- Inchi
- InChI=1S/C59H72O33/c1-26(63)79-23-36-42(71)50(87-55-46(75)44(73)40(69)33(20-60)82-55)48(77)57(84-36)88-51-49(86-39(68)19-13-29-10-16-32(66)17-11-29)37(24-80-27(2)64)85-58(52(51)89-56-47(76)45(74)41(70)34(21-61)83-56)92-59(25-81-38(67)18-12-28-8-14-31(65)15-9-28)53(43(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-62,65-66,69-77H,20-25H2,1-2H3/b18-12+,19-13+
- 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)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Cas Id
- 147742-15-2
- Ob Score
- Mol Logp
- -4.9769
- Num H Donors
- 14
- Num H Acceptors
- 33
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tenuifoliose j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tenuifoliose j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
147742-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
147742-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760821
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760821
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
147742-14-1AKOS040760821[2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
147742-15-2
Herb
HBIN045909
Npass
NPC101970
Tcmid
20932
Sym Map
SMIT27060
Tcm Id
587
Pub Chem
145865805
Tcmbank
TCMBANKIN050011
Itcmdb Generated
ITX-INGREDIENT-01D000A75196
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C59H72O33/c1-26(63)79-23-36-42(71)50(87-55-46(75)44(73)40(69)33(20-60)82-55)48(77)57(84-36)88-51-49(86-39(68)19-13-29-10-16-32(66)17-11-29)37(24-80-27(2)64)85-58(52(51)89-56-47(76)45(74)41(70)34(21-61)83-56)92-59(25-81-38(67)18-12-28-8-14-31(65)15-9-28)53(43(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-62,65-66,69-77H,20-25H2,1-2H3/b18-12+,19-13+
Mol Wt
1309.192000000001
Cas Id
147742-15-2
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)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Mol Log P
-4.976899999999973
Version
v2
In Ch Ikey
IMBDWRYPYUQSAB-KLCVKJMQSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20948.mol2
Reference
2184
Num Hdonors
14
Drug Likeness
0.023
Num Hacceptors
33
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)O)OC8C(C(C(C(O8)CO)O)O)O)O
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)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
147742-14-1[2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoateAKOS040760821
Molecular Weight
1309.18
Molecular Formula
C59H72O33
Molecular Formula
C59H72O33
Num Rotatable Bonds
24