Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33091
- Core Entity Id
- 39974
- Source Entity Count
- 1
- Preferred Name
- Senegose m
- Name En
- Pubchem Id
- 6326006
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C56H70O32
- Molecular Weight
- 1255.1440
- Inchikey
- XKJTWCSAAJKJKE-SXCREAKNSA-N
- Inchi
- InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50+,52+,53+,54-,55-,56+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -6.1099
- Num H Donors
- 16
- Num H Acceptors
- 32
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senegose m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senegose m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
senegose m
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043717
Npass
NPC145215
Tcmid
19712
Pub Chem
6326006
Tcmbank
TCMBANKIN037137
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50+,52+,53+,54-,55-,56+/m1/s1
Mol Wt
1255.144000000001
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-6.109899999999983
In Ch Ikey
XKJTWCSAAJKJKE-SXCREAKNSA-N
Mol2 Path
/TCM_database/2007_3d_all/19727.mol2
Reference
2184
Num Hdonors
16
Drug Likeness
0.024
Num Hacceptors
32
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C56H70O32
Molecular Formula
C56H70O32
Num Rotatable Bonds
23