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
- 21188
- Core Entity Id
- 26737
- Source Entity Count
- 1
- Preferred Name
- Hemeroside a
- Name En
- Pubchem Id
- 101101524
- Smiles Canonical
- CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CCC7C6(C(C(C(C7)O)O)OC8C(C(C(CO8)O)O)O)C)C)C
- Molecular Formula
- C38H62O15
- Molecular Weight
- 758.8990
- Inchikey
- TVGMHKTUAKOVIA-RNGZRXMDSA-N
- Inchi
- InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-/m1/s1
- Isomeric Smiles
- C[C@@H]1CO[C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6([C@@H]([C@@H]([C@H](C7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- -1.0063
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemeroside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hemeroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hemeroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hemeroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
重瓣萱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHONG BAN XUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doublepetalous Daylily*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
重瓣萱草CHONG BAN XUAN CAODoublepetalous Daylily*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028995
Tcmid
9340
Pub Chem
101101524
Tcmbank
TCMBANKIN043628
Etcm Ingredient
Hemeroside A
Itcmdb Generated
ITX-INGREDIENT-ACCB2F6B5614
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-/m1/s1
Mol Wt
758.8990000000005
Mol Log P
-1.006299999999992
In Ch Ikey
TVGMHKTUAKOVIA-RNGZRXMDSA-N
Tcm Name
重瓣萱草
Tcm Name2
CHONG BAN XUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/09341.mol2
Reference
3514
Num Hdonors
9
Tcm Name En
Doublepetalous Daylily*
Drug Likeness
0.163
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1CO[C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6([C@@H]([C@@H]([C@H](C7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C)C
Canonical Smiles
CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CCC7C6(C(C(C(C7)O)O)OC8C(C(C(CO8)O)O)O)C)C)C
Molecular Weight
772.420
Molecular Weight
758.9 g/mol
Molecular Formula
C39H64O15
Molecular Formula
C38H62O15
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.159