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
- 17154
- Core Entity Id
- 22237
- Source Entity Count
- 1
- Preferred Name
- Dihydroisocucurbitacin b
- Name En
- Pubchem Id
- 14354068
- Smiles Canonical
- CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
- Molecular Formula
- C32H48O8
- Molecular Weight
- 560.7280
- Inchikey
- BCSNGCDMERUCFL-UWEIAPOQSA-N
- Inchi
- InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3/t19-,21-,22+,25+,26+,29+,30-,31+,32+/m1/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7233
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroisocucurbitacin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydroisocucurbitacin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroisocucurbitacin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydroisocucurbitacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
心叶赤瓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIN YE CHI BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Heartleaf Tubergourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
68354-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
68354-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL556138
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL556138
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52546
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52546
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
心叶赤瓟XIN YE CHI BOHeartleaf Tubergourd68354-21-2CHEMBL556138DA-52546[(6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023899
Tcmid
5648
Pub Chem
14354068
Tcmbank
TCMBANKIN021470
Etcm Ingredient
dihydroisocucurbitacin B
Itcmdb Generated
ITX-INGREDIENT-04503DB30782ITX-INGREDIENT-CC0F815C72CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3/t19-,21-,22+,25+,26+,29+,30-,31+,32+/m1/s1
Mol Wt
560.7280000000005
Mol Log P
3.723300000000004
In Ch Ikey
BCSNGCDMERUCFL-UWEIAPOQSA-N
Tcm Name
心叶赤瓟
Tcm Name2
XIN YE CHI BO
Mol2 Path
/TCM_database/2007_3d_all/05649.mol2
Reference
425
Num Hdonors
3
Tcm Name En
Heartleaf Tubergourd
Drug Likeness
0.33
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)C)O)O
Canonical Smiles
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
Herb Alias Names
68354-21-2CHEMBL556138DA-52546[(6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Molecular Weight
560.330
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.330