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
- 32815
- Core Entity Id
- 39667
- Source Entity Count
- 1
- Preferred Name
- Scillanoside l2
- Name En
- Pubchem Id
- 10866150
- Smiles Canonical
- CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
- Molecular Formula
- C59H94O28
- Molecular Weight
- 1251.3730
- Inchikey
- CMHXUBSOBRQNSP-SFGRDMFXSA-N
- Inchi
- InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- -3.6850
- Num H Donors
- 15
- Num H Acceptors
- 28
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scillanoside L2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scillanoside l2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scillanoside l2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scillanoside l2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043403
Npass
NPC303467
Tcmid
19502
Pub Chem
10866150162857540
Tcmbank
TCMBANKIN038185
Etcm Ingredient
Scillanoside L2
Itcmdb Generated
ITX-INGREDIENT-A5F940BB1A1A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
Mol Wt
1251.373000000001
Smiles
CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Mol Log P
-3.684999999999988
In Ch Ikey
CMHXUBSOBRQNSP-SFGRDMFXSA-N
Mol2 Path
/TCM_database/2007_3d_all/19517.mol2
Reference
4225, 4308
Num Hdonors
15
Drug Likeness
0.059
Num Hacceptors
28
Isomeric Smiles
C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Canonical Smiles
CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Molecular Weight
1250.590
Molecular Weight
1251.4 g/mol
Molecular Formula
C59H94O28
Molecular Formula
C59H94O28
Molecular Formula
C59H94O28
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.059