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
- 36733
- Core Entity Id
- 44025
- Source Entity Count
- 1
- Preferred Name
- Wilfosidec3 n
- Name En
- Pubchem Id
- 102029162
- Smiles Canonical
- CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O
- Molecular Formula
- C49H78O16
- Molecular Weight
- 923.1470
- Inchikey
- YLHXSKZGPASTOD-BBMCDEHVSA-N
- Inchi
- InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29+,32+,33+,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5893
- Num H Donors
- 4
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wilfosidec3 n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wilfosidec3 n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
wilfosidec3 n
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048285
Tcmid
22677
Pub Chem
102029162
Tcmbank
TCMBANKIN030395
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29+,32+,33+,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+/m1/s1
Mol Wt
923.147
Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O
Mol Log P
4.589300000000007
In Ch Ikey
YLHXSKZGPASTOD-BBMCDEHVSA-N
Num Hdonors
4
Drug Likeness
0.113
Num Hacceptors
16
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O
Molecular Weight
923.1 g/mol
Molecular Formula
C49H78O16
Molecular Formula
C49H78O16
Num Rotatable Bonds
13