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
- 13183
- Core Entity Id
- 17821
- Source Entity Count
- 1
- Preferred Name
- Bupleuroside iii
- Name En
- Pubchem Id
- 10440422
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
- Molecular Formula
- C43H72O14
- Molecular Weight
- 813.0350
- Inchikey
- GLQYFMRUYWFXGT-CLAVQOJNSA-N
- Inchi
- InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23?,24?,25-,26?,27+,28?,29+,30-,31+,32-,33-,34+,35?,36+,37-,39+,40+,41-,42-,43?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H](C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3854
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1250
- Polar Surface Area
- 239.0000
- Molecular Volume
- 560.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bupleuroside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bupleuroside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bupleuroside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bupleuroside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019040
Npass
NPC78860
Tcmid
2753
Pub Chem
10440422
Tcmbank
TCMBANKIN039822
Etcm Ingredient
bupleuroside III
Itcmdb Generated
ITX-INGREDIENT-FDF7567F1735
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23?,24?,25-,26?,27+,28?,29+,30-,31+,32-,33-,34+,35?,36+,37-,39+,40+,41-,42-,43?/m1/s1
Mol Wt
813.0350000000007
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
37 Flag
37
C Count
42
Mol Log P
1.385400000000004
N Count
0
O Count
14
P Count
0
S Count
0
In Ch Ikey
GLQYFMRUYWFXGT-CLAVQOJNSA-N
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/bupleuroside III.mol2
Reference
2247
Num Hdonors
9
Num H Donors
10
Drug Likeness
0.125
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H](C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Num H Acceptors
14
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
812.490
Molecular Volume
560
Molecular Weight
799
Molecular Formula
C43H72O14
Molecular Formula
C43H72O14
Molecular Formula
C43H72O14
Num Rotatable Bonds
8
Num Rotatable Bonds
7
Molecular Polar Surface Area
239
Fda Maximum Daily Dose (Fdamdd)
0.463
Quantitative Estimate Of Drug Likeness（Qed）
0.125