IngredientID 27435

Neoprotosappanin

C32H26O10

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27435
Core Entity Id: 33681
Source Entity Count: 1
Preferred Name: Neoprotosappanin
Name En
Pubchem Id: 11353625
Smiles Canonical: c1(O[H])c([H])c(OC([H])([H])[C@](O[H])([C@@](c2c([H])c3c(OC([H])([H])[C@](O[H])([C@@]([H])(C([H])([H])[H])c(c([H])c(O[H])c(O[H])c4[H])c45)[C@@]35[H])c([H])c2O[H])([H])c(c([H])c(O[H])c(O[H])c6[H])c67)[ C@]78[H])c8c([H])c1[H]
Molecular Formula: C32H26O10
Molecular Weight: 570.5500
Inchikey: SVMSBSYDAWOPNJ-UNKWROQRSA-N
Inchi: InChI=1S/C32H26O10/c33-14-1-2-15-26(4-14)42-12-32(40)29(15)17-7-24(37)25(38)8-18(17)30(32)19-5-20-27(9-21(19)34)41-11-31(39)10-13-3-22(35)23(36)6-16(13)28(20)31/h1-9,28-30,33-40H,10-12H2/t28-,29+,30+,31-,32-/m1/s1
Isomeric Smiles: C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=C(C(=C4)O)[C@@H]5C6=CC(=C(C=C6[C@H]7[C@@]5(COC8=C7C=CC(=C8)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 3.1326
Num H Donors: 8
Num H Acceptors: 10
Num Rotatable Bonds: 1
Drug Likeness: 0.1580
Polar Surface Area: 180.0000
Molecular Volume: 363.0000
Alogp: 4.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Neoprotosappanin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Neoprotosappanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neoprotosappanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neoprotosappanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neoprotosappanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

neoprotosappanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

苏木

Role

TCM_name

Source

TCMBank

Preferred

Name

SU MU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol

Role

alias

Source

itcmdb_public

Preferred

Name

(6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol

Role

alias

Source

HERB_v2

Preferred

Name

neoprotosappanin

Role

alias

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.活血疗伤药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating trauma-curing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

苏木SU MU(6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036718

Npass

NPC31881

Tcmid

15442

Sym Map

SMIT25684

Tcm Id

1201712018

Pub Chem

11353625

Tcmbank

TCMBANKIN039840

Etcm Ingredient

Neoprotosappanin

Itcmdb Generated

ITX-INGREDIENT-31D36B2C5044ITX-INGREDIENT-6403BCBB9791

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C32H26O10/c33-14-1-2-15-26(4-14)42-12-32(40)29(15)17-7-24(37)25(38)8-18(17)30(32)19-5-20-27(9-21(19)34)41-11-31(39)10-13-3-22(35)23(36)6-16(13)28(20)31/h1-9,28-30,33-40H,10-12H2/t28-,29+,30+,31-,32-/m1/s1

Mol Wt

570.5500000000005

Smiles

c1(O[H])c([H])c(OC([H])([H])[C@](O[H])([C@@](c2c([H])c3c(OC([H])([H])[C@](O[H])([C@@]([H])(C([H])([H])[H])c(c([H])c(O[H])c(O[H])c4[H])c45)[C@@]35[H])c([H])c2O[H])([H])c(c([H])c(O[H])c(O[H])c6[H])c67)[ C@]78[H])c8c([H])c1[H]

37 Flag

C Count

Mol Log P

3.132600000000004

N Count

O Count

P Count

S Count

Version

In Ch Ikey

SVMSBSYDAWOPNJ-UNKWROQRSA-N

Suppress

Tcm Name

苏木

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/neoprotosappanin.mol2

Reference

4494

Num Hdonors

Tcm Name En

SU MU

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

3.活血疗伤药(9-9)

Num H Donors

Drug Likeness

0.158

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating trauma-curing medicinal

Isomeric Smiles

C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=C(C(=C4)O)[C@@H]5C6=CC(=C(C=C6[C@H]7[C@@]5(COC8=C7C=CC(=C8)O)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

C1C2=CC(=C(C=C2C3C1(COC4=C3C=C(C(=C4)O)C5C6=CC(=C(C=C6C7C5(COC8=C7C=CC(=C8)O)O)O)O)O)O)O

Herb Alias Names

(6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol(6aS,11bR)-2-((6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno(2,1-c)chromen-7-yl)-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,9,10-tetrol

Molecular Weight

570.150

Molecular Volume

363

Molecular Weight

585

Molecular Formula

C32H26O10

Molecular Formula

C33H28O10

Molecular Formula

C32H26O10

Num Rotatable Bonds

Molecular Polar Surface Area

180

Fda Maximum Daily Dose (Fdamdd)

0.997

Quantitative Estimate Of Drug Likeness（Qed）

0.158