Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11199
- Core Entity Id
- 15614
- Source Entity Count
- 1
- Preferred Name
- Araban
- Name En
- Pubchem Id
- 163304491
- Smiles Canonical
- CN(C)C(=S)SSC(=S)N(C)C
- Molecular Formula
- C48H80O34
- Molecular Weight
- 1201.1340
- Inchikey
- VVQRGNLNINKWNE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C48H80O34/c1-4-15-25(53)30(58)41(72-15)68-10-21-39(81-47-33(61)27(55)17(6-50)74-47)37(65)45(79-21)70-12-23-40(82-48-34(62)28(56)18(7-51)75-48)36(64)44(78-23)67-9-20-29(57)31(59)42(76-20)69-11-22-38(80-46-32(60)26(54)16(5-49)73-46)35(63)43(77-22)66-8-19-13(2)24(52)14(3)71-19/h13-65H,4-12H2,1-3H3
- Isomeric Smiles
- CCC1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)OCC5C(C(C(O5)OCC6C(C(C(O6)C)O)C)O)OC7C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -11.1129
- Num H Donors
- 17
- Num H Acceptors
- 34
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Araban
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Araban
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Araban
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Araban
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
araban
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Hit
C0446
Herb
HBIN016559
Npass
NPC309367
Tcmid
24307
Sym Map
SMIT02080
Tcm Id
6722
Pub Chem
163304491
Tcmbank
TCMBANKIN025270
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H80O34/c1-4-15-25(53)30(58)41(72-15)68-10-21-39(81-47-33(61)27(55)17(6-50)74-47)37(65)45(79-21)70-12-23-40(82-48-34(62)28(56)18(7-51)75-48)36(64)44(78-23)67-9-20-29(57)31(59)42(76-20)69-11-22-38(80-46-32(60)26(54)16(5-49)73-46)35(63)43(77-22)66-8-19-13(2)24(52)14(3)71-19/h13-65H,4-12H2,1-3H3
Mol Wt
1201.134000000001
Smiles
CN(C)C(=S)SSC(=S)N(C)C
Mol Log P
-11.11290000000004
Version
v1,v2
In Ch Ikey
VVQRGNLNINKWNE-UHFFFAOYSA-N
Suppress
0
Num Hdonors
17
Drug Likeness
0.04
Num Hacceptors
34
Isomeric Smiles
CCC1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)OCC5C(C(C(O5)OCC6C(C(C(O6)C)O)C)O)OC7C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)O)O
Canonical Smiles
CCC1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)OCC5C(C(C(O5)OCC6C(C(C(O6)C)O)C)O)OC7C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)O)O
Molecular Formula
C48H80O34
Num Rotatable Bonds
25