Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13835
- Core Entity Id
- 18547
- Source Entity Count
- 1
- Preferred Name
- Cascarillin
- Name En
- Pubchem Id
- 442011
- Smiles Canonical
- CC1C(CC2(C(C1(CC(C3=COC=C3)O)C=O)CCC(C2(C)O)O)C)OC(=O)C
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.4910
- Inchikey
- ZOWKQQIGQBVKSV-BZLLESMPSA-N
- Inchi
- InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3881
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cascarillin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cascarillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cascarillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cascarillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10118-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
10118-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AQ7KPX1L65
Role
alias
Source
HERB_v2
Preferred
No
Name
AQ7KPX1L65
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09071
Role
alias
Source
HERB_v2
Preferred
No
Name
C09071
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cascarillin [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cascarillin [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331716
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331716
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AQ7KPX1L65
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AQ7KPX1L65
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-10118-56-6AQ7KPX1L65C09071Cascarillin [MI]DTXSID10331716UNII-AQ7KPX1L65[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019837
Npass
NPC310948
Tcmid
3248
Pub Chem
442011
Tcmbank
TCMBANKIN020587
Etcm Ingredient
Cascarillin
Itcmdb Generated
ITX-INGREDIENT-2D2609CDAC97
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1
Mol Wt
408.4910000000002
Smiles
CC1C(CC2(C(C1(CC(C3=COC=C3)O)C=O)CCC(C2(C)O)O)C)OC(=O)C
Mol Log P
2.388100000000001
In Ch Ikey
ZOWKQQIGQBVKSV-BZLLESMPSA-N
Num Hdonors
3
Drug Likeness
0.506
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C
Canonical Smiles
CC1C(CC2(C(C1(CC(C3=COC=C3)O)C=O)CCC(C2(C)O)O)C)OC(=O)C
Herb Alias Names
Cascarillin [MI]10118-56-6UNII-AQ7KPX1L65AQ7KPX1L65(1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-DTXSID10331716C09071
Molecular Weight
408.210
Molecular Weight
408.5 g/mol
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.649
Quantitative Estimate Of Drug Likeness（Qed）
0.506