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
- 9375
- Core Entity Id
- 13587
- Source Entity Count
- 1
- Preferred Name
- Acantrifoside c
- Name En
- Pubchem Id
- 101263324
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(C3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
- Molecular Formula
- C50H78O21
- Molecular Weight
- 1015.1530
- Inchikey
- ZIGWPESMYAFPTJ-ZYYUPPQOSA-N
- Inchi
- InChI=1S/C50H78O21/c1-21(18-51)24-10-15-50(17-16-47(5)25(31(24)50)8-9-28-46(4)13-12-30(67-23(3)53)49(7,44(62)63)29(46)11-14-48(28,47)6)45(64)71-43-39(61)36(58)40(70-42-38(60)34(56)32(54)22(2)66-42)27(69-43)20-65-41-37(59)35(57)33(55)26(19-52)68-41/h22,24-43,51-52,54-61H,1,8-20H2,2-7H3,(H,62,63)/t22-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,46+,47+,48+,49-,50-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)[C@]34CC[C@H]([C@@H]3[C@H]5CC[C@@H]6[C@]7(CC[C@H]([C@@]([C@@H]7CC[C@]6([C@@]5(CC4)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3681
- Num H Donors
- 11
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acantrifoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acantrifoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acantrifoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acantrifoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014358
Npass
NPC149178
Tcmid
92
Pub Chem
101263324
Tcmbank
TCMBANKIN038863
Etcm Ingredient
Acantrifoside C
Itcmdb Generated
ITX-INGREDIENT-FCBFFEC8722C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H78O21/c1-21(18-51)24-10-15-50(17-16-47(5)25(31(24)50)8-9-28-46(4)13-12-30(67-23(3)53)49(7,44(62)63)29(46)11-14-48(28,47)6)45(64)71-43-39(61)36(58)40(70-42-38(60)34(56)32(54)22(2)66-42)27(69-43)20-65-41-37(59)35(57)33(55)26(19-52)68-41/h22,24-43,51-52,54-61H,1,8-20H2,2-7H3,(H,62,63)/t22-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,46+,47+,48+,49-,50-/m0/s1
Mol Wt
1015.153
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(C3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Mol Log P
-0.3680999999999903
In Ch Ikey
ZIGWPESMYAFPTJ-ZYYUPPQOSA-N
Mol2 Path
/TCM_database/2007_3d_all/00092.mol2
Reference
4412
Num Hdonors
11
Drug Likeness
0.088
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)[C@]34CC[C@H]([C@@H]3[C@H]5CC[C@@H]6[C@]7(CC[C@H]([C@@]([C@@H]7CC[C@]6([C@@]5(CC4)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(C3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Molecular Weight
1014.500
Molecular Weight
1015.1 g/mol
Molecular Formula
C50H78O21
Molecular Formula
C50H78O21
Molecular Formula
C50H78O21
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.088