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
- 24470
- Core Entity Id
- 30387
- Source Entity Count
- 1
- Preferred Name
- Leucophyllin f
- Name En
- Pubchem Id
- 91371640
- Smiles Canonical
- CC1CCC2CC(C(=CC=CC=CC(CC(C(C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)O)C)C)C)OC
- Molecular Formula
- C51H81NO13
- Molecular Weight
- 916.2030
- Inchikey
- UKCFFRMMTHWQTR-ZLVHFMPHSA-N
- Inchi
- InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,33-40,42-47,53,55-56,60H,14-15,18-24,26-29H2,1-10H3/t30-,33-,34-,35?,36-,37+,38+,39+,40-,42+,43+,44-,45+,46-,47+,51-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H]([C@@H]([C@@H]([C@@H](C(C=C(C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)O)C)C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.9724
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucophyllin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leucophyllin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucophyllin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucophyllin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteleaf Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白叶香茶菜BAI YE XIANG CHA CAIWhiteleaf Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033012
Tcmid
12718
Pub Chem
91371640
Tcmbank
TCMBANKIN049127
Etcm Ingredient
Leucophyllin F
Itcmdb Generated
ITX-INGREDIENT-DFA576CDEED4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,33-40,42-47,53,55-56,60H,14-15,18-24,26-29H2,1-10H3/t30-,33-,34-,35?,36-,37+,38+,39+,40-,42+,43+,44-,45+,46-,47+,51-/m1/s1
Mol Wt
916.2030000000002
Mol Log P
5.972400000000008
In Ch Ikey
UKCFFRMMTHWQTR-ZLVHFMPHSA-N
Tcm Name
白叶香茶菜
Tcm Name2
BAI YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12724.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Whiteleaf Rabdosia*
Drug Likeness
0.18
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H]([C@@H]([C@@H]([C@@H](C(C=C(C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)O)C)C)C)OC
Canonical Smiles
CC1CCC2CC(C(=CC=CC=CC(CC(C(C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)O)C)C)C)OC
Molecular Weight
432.210
Molecular Formula
C24H32O7
Molecular Formula
C51H81NO13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.652
Quantitative Estimate Of Drug Likeness（Qed）
0.527