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
- 43372
- Core Entity Id
- 86383
- Source Entity Count
- 1
- Preferred Name
- dioseptemlosides B
- Name En
- Pubchem Id
- 162825604
- Smiles Canonical
- CC(C)[C@H](O)CC[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
- Molecular Formula
- C33H54O9
- Molecular Weight
- 595.0000
- Inchikey
- OLPFIHXVVPMJJW-ISKNBMLOSA-N
- Inchi
- InChI=1S/C33H54O9/c1-16(2)23(36)9-6-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,27+,28+,29-,30+,31+,32+,33-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 157.0000
- Molecular Volume
- 427.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
dioseptemlosides B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dioseptemlosides B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dioscorea septemloba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萆薢Dioscorea septemloba4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN011280
Etcm Ingredient
dioseptemlosides B
Itcmdb Generated
ITX-INGREDIENT-C4D51BA0F898ITX-INGREDIENT-F6AB9A50B719
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H
])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C5([H])[H])[C@]35[H])C([H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
33
N Count
0
O Count
9
P Count
0
S Count
0
Tcm Name
萆薢
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/萆薢/structure/dioseptemlosides B.mol2
Tcm Name En
Dioscorea septemloba
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Num H Donors
6
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Num H Acceptors
9
Molecular Weight
594.380
Molecular Volume
427
Molecular Weight
595
Molecular Formula
C33H54O9
Molecular Formula
C33H54O9
Num Rotatable Bonds
8
Molecular Polar Surface Area
157
Fda Maximum Daily Dose (Fdamdd)
0.361
Quantitative Estimate Of Drug Likeness（Qed）
0.232