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
- 12196
- Core Entity Id
- 16724
- Source Entity Count
- 1
- Preferred Name
- Benzoyl heteratisine
- Name En
- Pubchem Id
- 5487064
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
- Molecular Formula
- C29H37NO6
- Molecular Weight
- 495.6160
- Inchikey
- XVVZJDDPRFFKTQ-UPWHZOCASA-N
- Inchi
- InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0500
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzoyl heteratisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoyl heteratisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
benzoyl heteratisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Benzoylheteratisine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Benzoylheteratisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Benzoylheteratisine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-benzoyl-heteratisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
99759-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
99759-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1alpha,6beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1alpha,6beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heteratisine 6-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Heteratisine 6-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzoylheteratisine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-Benzoylheteratisine6-O-Benzoylheteratisine6-benzoyl-heteratisine8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))-99759-48-5Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)-Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1alpha,6beta)-Heteratisine 6-benzoatebenzoylheteratisine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017817
Npass
NPC149444
Tcmid
224324392
Tcm Id
6368
Pub Chem
5487064
Tcmbank
TCMBANKIN007834
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1
Mol Wt
495.6160000000003
Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
Mol Log P
3.050000000000001
In Ch Ikey
XVVZJDDPRFFKTQ-UPWHZOCASA-N
Num Hdonors
1
Drug Likeness
0.643
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
Herb Alias Names
6-Benzoylheteratisine6-benzoyl-heteratisineHeteratisine 6-benzoate6-O-Benzoylheteratisine99759-48-5Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1alpha,6beta)-8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))-Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)-
Molecular Weight
0
Molecular Formula
C29H37NO6
Molecular Formula
C29H37NO6
Num Rotatable Bonds
4