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
- 27268
- Core Entity Id
- 33493
- Source Entity Count
- 1
- Preferred Name
- Neesiinoside a
- Name En
- Pubchem Id
- 102275256
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
- Molecular Formula
- C32H34O16
- Molecular Weight
- 674.6080
- Inchikey
- FQPOABZHQIFORM-ZIXGFMNGSA-N
- Inchi
- InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25-,26+,27-,29-,31+,32+/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.4349
- Num H Donors
- 6
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neesiinoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neesiinoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neesiinoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neesiinoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
枪刀药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG DAO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Hypoestes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枪刀药QIANG DAO YAOPurple Hypoestes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036516
Tcmid
15312
Pub Chem
102275256
Tcmbank
TCMBANKIN048165
Etcm Ingredient
Neesiinoside A
Itcmdb Generated
ITX-INGREDIENT-0707DE3CB6F0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25-,26+,27-,29-,31+,32+/m1/s1
Mol Wt
674.6080000000001
Mol Log P
-0.4349000000000012
In Ch Ikey
FQPOABZHQIFORM-ZIXGFMNGSA-N
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/15320.mol2
Reference
4712
Num Hdonors
6
Tcm Name En
Purple Hypoestes
Drug Likeness
0.167
Num Hacceptors
16
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
Molecular Weight
674.180
Molecular Formula
C32H34O16
Molecular Formula
C32H34O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.167