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
- 13145
- Core Entity Id
- 17779
- Source Entity Count
- 1
- Preferred Name
- Bugbanoside d
- Name En
- Pubchem Id
- 15894671
- Smiles Canonical
- CC(CC(=O)C1C(O1)(C)C)C2C(=O)C(C3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)O
- Molecular Formula
- C37H54O11
- Molecular Weight
- 674.8280
- Inchikey
- OCINLUMMCFTHHP-BWMQIKCRSA-N
- Inchi
- InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,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]1C(O1)(C)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6339
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bugbanoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bugbanoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bugbanoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bugbanoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019000
Npass
NPC193252
Tcmid
2730
Pub Chem
15894671
Tcmbank
TCMBANKIN042729
Etcm Ingredient
Bugbanoside D
Itcmdb Generated
ITX-INGREDIENT-64FA39630861
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
Mol Wt
674.8280000000005
Smiles
CC(CC(=O)C1C(O1)(C)C)C2C(=O)C(C3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)O
Mol Log P
2.633900000000002
In Ch Ikey
OCINLUMMCFTHHP-BWMQIKCRSA-N
Mol2 Path
/TCM_database/2007_3d_all/02730.mol2
Reference
3516
Num Hdonors
4
Drug Likeness
0.178
Num Hacceptors
11
Isomeric Smiles
C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C)O
Canonical Smiles
CC(CC(=O)C1C(O1)(C)C)C2C(=O)C(C3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)O
Molecular Weight
674.370
Molecular Weight
674.8 g/mol
Molecular Formula
C37H54O11
Molecular Formula
C37H54O11
Molecular Formula
C37H54O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.178