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
- 13144
- Core Entity Id
- 17778
- Source Entity Count
- 1
- Preferred Name
- Bugbanoside c
- Name En
- Pubchem Id
- 15894670
- Smiles Canonical
- CC(CC(=O)C(C(C)(C)O)O)C1C(=O)C(C2(C1(C(CC34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC(=O)C)C)C)O
- Molecular Formula
- C37H56O12
- Molecular Weight
- 692.8430
- Inchikey
- NFOOVHOBJKNSCB-BWMQIKCRSA-N
- Inchi
- InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)[C@@H]([C@@]2([C@@]1([C@@H](C[C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)OC(=O)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5883
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bugbanoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bugbanoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bugbanoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bugbanoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018999
Npass
NPC294697
Tcmid
2729
Pub Chem
15894670
Tcmbank
TCMBANKIN050128
Etcm Ingredient
Bugbanoside C
Itcmdb Generated
ITX-INGREDIENT-F6F2435E0B1D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
Mol Wt
692.8430000000005
Smiles
CC(CC(=O)C(C(C)(C)O)O)C1C(=O)C(C2(C1(C(CC34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC(=O)C)C)C)O
Mol Log P
1.5883
In Ch Ikey
NFOOVHOBJKNSCB-BWMQIKCRSA-N
Mol2 Path
/TCM_database/2007_3d_all/02729.mol2
Reference
3516
Num Hdonors
6
Drug Likeness
0.159
Num Hacceptors
12
Isomeric Smiles
C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)[C@@H]([C@@]2([C@@]1([C@@H](C[C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)OC(=O)C)C)C)O
Canonical Smiles
CC(CC(=O)C(C(C)(C)O)O)C1C(=O)C(C2(C1(C(CC34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC(=O)C)C)C)O
Molecular Weight
692.380
Molecular Weight
692.8 g/mol
Molecular Formula
C37H56O12
Molecular Formula
C37H56O12
Molecular Formula
C37H56O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.159