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
- 32862
- Core Entity Id
- 39721
- Source Entity Count
- 1
- Preferred Name
- Scorzoneroside a
- Name En
- Pubchem Id
- 102331237
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC(C(C(COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C53H86O24
- Molecular Weight
- 1107.2470
- Inchikey
- GLDNTNLVJDTUEO-VOLBERGHSA-N
- Inchi
- InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)39(66)37(64)29(18-55)75-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-27(59)35(62)26(58)19-71-44-40(67)38(65)36(63)28(17-54)74-44/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26-,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45+,46+,48-,49+,50+,51-,52-,53-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]([C@@H]([C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)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
- -3.8969
- Num H Donors
- 16
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0520
- Polar Surface Area
- 405.0000
- Molecular Volume
- 733.0000
- Alogp
- -3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scorzoneroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scorzoneroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scorzoneroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
scorzoneroside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043454
Tcmid
19548
Pub Chem
102331237
Tcmbank
TCMBANKIN037666
Etcm Ingredient
scorzoneroside A
Itcmdb Generated
ITX-INGREDIENT-167FA90B814E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-3
In Ch I
InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)39(66)37(64)29(18-55)75-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-27(59)35(62)26(58)19-71-44-40(67)38(65)36(63)28(17-54)74-44/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26-,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45+,46+,48-,49+,50+,51-,52-,53-/m1/s1
Mol Wt
1107.247000000001
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC(C(C(COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
37 Flag
37
C Count
53
Mol Log P
-3.896899999999983
N Count
0
O Count
24
P Count
0
S Count
0
In Ch Ikey
GLDNTNLVJDTUEO-VOLBERGHSA-N
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/scorzoneroside A.mol2
Reference
2247
Num Hdonors
16
Num H Donors
16
Drug Likeness
0.052
Num Hacceptors
24
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]([C@@H]([C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Num H Acceptors
24
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC(C(C(COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
1106.550
Molecular Volume
733
Molecular Weight
1107.2 g/mol
Molecular Formula
C53H86O24
Molecular Formula
C53H86O24
Molecular Formula
C53H86O24
Num Rotatable Bonds
16
Num Rotatable Bonds
17
Molecular Polar Surface Area
405
Fda Maximum Daily Dose (Fdamdd)
0.091
Quantitative Estimate Of Drug Likeness（Qed）
0.052