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
- 16905
- Core Entity Id
- 21959
- Source Entity Count
- 1
- Preferred Name
- Dianoside h
- Name En
- Pubchem Id
- 11968420
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
- Molecular Formula
- C36H56O10
- Molecular Weight
- 648.8340
- Inchikey
- OKQLTVHTONLCTA-SEOQPNOJSA-N
- Inchi
- InChI=1S/C36H56O10/c1-31(2)13-15-36(30(44)46-28-27(41)26(40)25(39)21(18-37)45-28)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(38)35(6,29(42)43)23(32)9-12-34(22,33)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20?,21-,22?,23?,24?,25-,26+,27-,28+,32?,33?,34?,35?,36?/m1/s1
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
- Cas Id
- 96333-10-7
- Ob Score
- Mol Logp
- 3.5568
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1950
- Polar Surface Area
- 174.0000
- Molecular Volume
- 457.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianoside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianoside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dianoside h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dianoside,h
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
dianoside,h
Cross References
Trusted external identifiers retained for this final record.
Cas
96333-10-7
Herb
HBIN023576
Npass
NPC30266
Tcmid
5364
Tcm Id
4963
Pub Chem
11968420
Tcmbank
TCMBANKIN041191
Etcm Ingredient
dianoside,h
Itcmdb Generated
ITX-INGREDIENT-4EBF3B01B6F5
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
In Ch I
InChI=1S/C36H56O10/c1-31(2)13-15-36(30(44)46-28-27(41)26(40)25(39)21(18-37)45-28)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(38)35(6,29(42)43)23(32)9-12-34(22,33)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20?,21-,22?,23?,24?,25-,26+,27-,28+,32?,33?,34?,35?,36?/m1/s1
Mol Wt
648.8340000000005
Cas Id
96333-10-7
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
37 Flag
37
C Count
36
Mol Log P
3.556800000000004
N Count
0
O Count
10
P Count
0
S Count
0
In Ch Ikey
OKQLTVHTONLCTA-SEOQPNOJSA-N
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/瞿麦/Dianthus superbus/structure/dianoside H.mol2
Num Hdonors
6
Num H Donors
6
Drug Likeness
0.195
Num Hacceptors
9
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
Num H Acceptors
10
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Molecular Weight
648.390
Molecular Volume
457
Molecular Weight
648.82
Molecular Formula
C36H56O10
Molecular Formula
C36H56O10
Molecular Formula
C36H56O10
Num Rotatable Bonds
4
Num Rotatable Bonds
5
Molecular Polar Surface Area
174
Fda Maximum Daily Dose (Fdamdd)
0.698
Quantitative Estimate Of Drug Likeness（Qed）
0.195