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
- 29807
- Core Entity Id
- 36313
- Source Entity Count
- 1
- Preferred Name
- Phyllanthusiin d
- Name En
- Pubchem Id
- 10373760
- Smiles Canonical
- CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O
- Molecular Formula
- C44H32O27
- Molecular Weight
- 992.7130
- Inchikey
- RLIDGKWTTDJVIN-OZMZSAIPSA-N
- Inchi
- InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)69-36-35-33(67-41(15)62)21(66-42(36)70-37(58)11-2-16(46)27(52)17(47)3-11)9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(39(60)68-35)5-19(49)29(54)32(24)57/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1
- Isomeric Smiles
- CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@@H]6[C@@H]([C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0722
- Num H Donors
- 13
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyllanthusiin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phyllanthusiin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phyllanthusiin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phyllanthusiin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
龙眼叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG YAN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longan Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
龙眼叶LONG YAN YELongan Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039730
Npass
NPC90641
Tcmid
17206
Pub Chem
10373760
Tcmbank
TCMBANKIN010044TCMBANKIN052916
Etcm Ingredient
Phyllanthusiin D
Itcmdb Generated
ITX-INGREDIENT-4FD16BFCB253ITX-INGREDIENT-40356D483AEE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)69-36-35-33(67-41(15)62)21(66-42(36)70-37(58)11-2-16(46)27(52)17(47)3-11)9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(39(60)68-35)5-19(49)29(54)32(24)57/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1
Mol Wt
992.7130000000009
Smiles
CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O
Mol Log P
-0.07219999999999965
In Ch Ikey
RLIDGKWTTDJVIN-OZMZSAIPSA-N
Tcm Name
龙眼叶
Tcm Name2
LONG YAN YE
Mol2 Path
/TCM_database/2003_3d_all/6821.mol2
Reference
900
Num Hdonors
13
Tcm Name En
Longan Leaf
Drug Likeness
0.072
Num Hacceptors
27
Isomeric Smiles
CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@@H]6[C@@H]([C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O
Canonical Smiles
CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O
Molecular Weight
992.110
Molecular Formula
C44H32O27
Molecular Formula
C44H32O27
Molecular Formula
C44H32O27
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.095
Quantitative Estimate Of Drug Likeness（Qed）
0.072