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
- 13090
- Core Entity Id
- 17720
- Source Entity Count
- 1
- Preferred Name
- Bryophollenone
- Name En
- Pubchem Id
- 58534698
- Smiles Canonical
- CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC4(CCCC4)COC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC)C
- Molecular Formula
- C30H40N2O10
- Molecular Weight
- 588.6540
- Inchikey
- KYFBDKVCGSZEPB-WZNJBNINSA-N
- Inchi
- InChI=1S/C30H40N2O10/c1-19(2)7-12-23-28(3,42-23)25-24(37-4)22(13-16-30(25)18-39-30)41-26(33)31-29(14-5-6-15-29)17-38-27(34)40-21-10-8-20(9-11-21)32(35)36/h7-11,22-25H,5-6,12-18H2,1-4H3,(H,31,33)/t22?,23-,24?,25?,28+,30+/m1/s1
- Isomeric Smiles
- CC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NC4(CCCC4)COC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2256
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bryophollenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bryophollenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bryophollenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bryophollenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
落地生根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO DI SHENG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Air-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL18596725
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18596725
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
落地生根LUO DI SHENG GENAir-plantSCHEMBL18596725
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018937
Tcmid
2688
Pub Chem
58534698
Tcmbank
TCMBANKIN044525
Etcm Ingredient
Bryophollenone
Itcmdb Generated
ITX-INGREDIENT-297C4B1D950C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40N2O10/c1-19(2)7-12-23-28(3,42-23)25-24(37-4)22(13-16-30(25)18-39-30)41-26(33)31-29(14-5-6-15-29)17-38-27(34)40-21-10-8-20(9-11-21)32(35)36/h7-11,22-25H,5-6,12-18H2,1-4H3,(H,31,33)/t22?,23-,24?,25?,28+,30+/m1/s1
Mol Wt
588.6540000000003
Mol Log P
5.225600000000005
In Ch Ikey
KYFBDKVCGSZEPB-WZNJBNINSA-N
Tcm Name
落地生根
Tcm Name2
LUO DI SHENG GEN
Mol2 Path
/TCM_database/2007_3d_all/02688.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Air-plant
Drug Likeness
0.096
Num Hacceptors
10
Isomeric Smiles
CC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NC4(CCCC4)COC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC)C
Canonical Smiles
CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC4(CCCC4)COC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC)C
Herb Alias Names
SCHEMBL18596725
Molecular Weight
390.240
Molecular Formula
C23H34O5
Molecular Formula
C30H40N2O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.147