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
- 34859
- Core Entity Id
- 41933
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose l
- Name En
- Pubchem Id
- 6326147
- 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)O)OC7C(C(C(C(O7)CO)O)O)O)O
- Molecular Formula
- C52H68O32
- Molecular Weight
- 1205.0840
- Inchikey
- AOKFVZWXVQTQOP-HQYHVVIXSA-N
- Inchi
- InChI=1S/C52H68O32/c1-21(56)71-18-30-35(63)43(79-48-39(67)37(65)33(61)27(15-53)75-48)41(69)50(77-30)80-44-42(74-23(3)58)31(19-72-22(2)57)78-51(45(44)81-49-40(68)38(66)34(62)28(16-54)76-49)84-52(20-73-32(60)14-11-24-9-12-26(59)13-10-24)46(36(64)29(17-55)83-52)82-47(70)25-7-5-4-6-8-25/h4-14,27-31,33-46,48-51,53-55,59,61-69H,15-20H2,1-3H3/b14-11+/t27-,28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+,50-,51-,52+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](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)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- 147742-17-4
- Ob Score
- Mol Logp
- -6.3760
- Num H Donors
- 13
- Num H Acceptors
- 32
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose L
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose L
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tenuifoliose l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tenuifoliose l
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
147742-17-4
Herb
HBIN045911
Npass
NPC20206
Tcmid
20934
Sym Map
SMIT27063
Tcm Id
585
Pub Chem
6326147
Tcmbank
TCMBANKIN040591
Itcmdb Generated
ITX-INGREDIENT-2165B34562B3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C52H68O32/c1-21(56)71-18-30-35(63)43(79-48-39(67)37(65)33(61)27(15-53)75-48)41(69)50(77-30)80-44-42(74-23(3)58)31(19-72-22(2)57)78-51(45(44)81-49-40(68)38(66)34(62)28(16-54)76-49)84-52(20-73-32(60)14-11-24-9-12-26(59)13-10-24)46(36(64)29(17-55)83-52)82-47(70)25-7-5-4-6-8-25/h4-14,27-31,33-46,48-51,53-55,59,61-69H,15-20H2,1-3H3/b14-11+/t27-,28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+,50-,51-,52+/m1/s1
Mol Wt
1205.084000000001
Cas Id
147742-17-4
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)O)OC7C(C(C(C(O7)CO)O)O)O)O
Mol Log P
-6.37599999999999
Version
v2
In Ch Ikey
AOKFVZWXVQTQOP-HQYHVVIXSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20950.mol2
Reference
1521, 2184
Num Hdonors
13
Drug Likeness
0.03
Num Hacceptors
32
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](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)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)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)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
1497.36
Molecular Formula
C67H84O38
Molecular Formula
C52H68O32
Num Rotatable Bonds
22